Giminabant (C26H22Cl2N4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=C(C=C1)C#N)N2CCN([C@@H](C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)C#N)Cl

InChI

InChI=1S/C26H22Cl2N4/c1-18(21-5-2-19(15-29)3-6-21)31-12-13-32(25-11-4-20(16-30)14-24(25)28)26(17-31)22-7-9-23(27)10-8-22/h2-11,14,18,26H,12-13,17H2,1H3/t18-,26+/m1/s1

InChIKey

GTOMRUVXHAYDFH-DWXRJYCRSA-N

Compound name

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile

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]+	461.129436	203.2
[M+Na]+	483.111378	213.5
[M-H]-	459.114884	206.1
[M+NH4]+	478.155983	207.0
[M+K]+	499.085318	201.1
[M+H-H2O]+	443.119420	184.4
[M+HCOO]-	505.120361	203.2
[M+CH3COO]-	519.136011	205.8
[M+Na-2H]-	481.096826	199.0
[M]+	460.12161142	194.2
[M]-	460.12270858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.129436

203.2

[M+Na]+

483.111378

213.5

[M-H]-

459.114884

206.1

[M+NH4]+

478.155983

207.0

[M+K]+

499.085318

201.1

[M+H-H2O]+

443.119420

184.4

[M+HCOO]-

505.120361

203.2

[M+CH3COO]-

519.136011

205.8

[M+Na-2H]-

481.096826

199.0

[M]+

460.12161142

194.2

[M]-

460.12270858

194.2

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

Giminabant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe