PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone (C28H35BrF3N5O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(N=C(N=C3C)C(F)(F)F)C)C)\C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H35BrF3N5O2/c1-5-39-35-24(20-6-8-22(29)9-7-20)21-10-14-37(15-11-21)27(4)12-16-36(17-13-27)25(38)23-18(2)33-26(28(30,31)32)34-19(23)3/h6-9,21H,5,10-17H2,1-4H3/b35-24+

InChIKey

NGPXNGHDMCPSGE-JWHWKPFMSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	610.19988	240.9
[M+Na]+	632.18182	246.1
[M-H]-	608.18532	246.1
[M+NH4]+	627.22642	243.7
[M+K]+	648.15576	232.9
[M+H-H2O]+	592.18986	232.1
[M+HCOO]-	654.19080	243.8
[M+CH3COO]-	668.20645	257.3
[M+Na-2H]-	630.16727	236.7
[M]+	609.19205	251.9
[M]-	609.19315	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.19988

240.9

[M+Na]+

632.18182

246.1

[M-H]-

608.18532

246.1

[M+NH4]+

627.22642

243.7

[M+K]+

648.15576

232.9

[M+H-H2O]+

592.18986

232.1

[M+HCOO]-

654.19080

243.8

[M+CH3COO]-

668.20645

257.3

[M+Na-2H]-

630.16727

236.7

[M]+

609.19205

251.9

[M]-

609.19315

251.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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