PubChemLite - 1-(bis(4-fluorophenyl)methyl)-4-(2-hydroxy-3-(4-methoxyphenyl)thiopropyl)piperazine (C27H30F2N2O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)SCC(CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C27H30F2N2O2S/c1-33-25-10-12-26(13-11-25)34-19-24(32)18-30-14-16-31(17-15-30)27(20-2-6-22(28)7-3-20)21-4-8-23(29)9-5-21/h2-13,24,27,32H,14-19H2,1H3

InChIKey

IZWVDXDMAPPAIW-UHFFFAOYSA-N

Compound name

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol

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]+	485.20690	214.8
[M+Na]+	507.18884	217.6
[M-H]-	483.19234	218.9
[M+NH4]+	502.23344	218.1
[M+K]+	523.16278	209.6
[M+H-H2O]+	467.19688	200.9
[M+HCOO]-	529.19782	220.1
[M+CH3COO]-	543.21347	219.2
[M+Na-2H]-	505.17429	209.5
[M]+	484.19907	211.2
[M]-	484.20017	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.20690

214.8

[M+Na]+

507.18884

217.6

[M-H]-

483.19234

218.9

[M+NH4]+

502.23344

218.1

[M+K]+

523.16278

209.6

[M+H-H2O]+

467.19688

200.9

[M+HCOO]-

529.19782

220.1

[M+CH3COO]-

543.21347

219.2

[M+Na-2H]-

505.17429

209.5

[M]+

484.19907

211.2

[M]-

484.20017

211.2

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

1-(bis(4-fluorophenyl)methyl)-4-(2-hydroxy-3-(4-methoxyphenyl)thiopropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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