PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-(2,2,2-trifluoroethoxy)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone (C27H33BrF3N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=N1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OCC(F)(F)F)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H33BrF3N5O2/c1-18-23(19(2)33-17-32-18)25(37)35-14-10-26(3,11-15-35)36-12-8-21(9-13-36)24(34-38-16-27(29,30)31)20-4-6-22(28)7-5-20/h4-7,17,21H,8-16H2,1-3H3/b34-24+

InChIKey

ZERPEGMBBREZSL-JGRMKTMXSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-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]+	596.18422	236.5
[M+Na]+	618.16616	241.3
[M-H]-	594.16966	241.5
[M+NH4]+	613.21076	239.5
[M+K]+	634.14010	228.2
[M+H-H2O]+	578.17420	227.7
[M+HCOO]-	640.17514	239.7
[M+CH3COO]-	654.19079	253.5
[M+Na-2H]-	616.15161	233.4
[M]+	595.17639	246.8
[M]-	595.17749	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.18422

236.5

[M+Na]+

618.16616

241.3

[M-H]-

594.16966

241.5

[M+NH4]+

613.21076

239.5

[M+K]+

634.14010

228.2

[M+H-H2O]+

578.17420

227.7

[M+HCOO]-

640.17514

239.7

[M+CH3COO]-

654.19079

253.5

[M+Na-2H]-

616.15161

233.4

[M]+

595.17639

246.8

[M]-

595.17749

246.8

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-(2,2,2-trifluoroethoxy)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe