PubChemLite - Drinabant (C23H20Cl2F2N2O2S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N(C1CN(C1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C4=CC(=CC(=C4)F)F

InChI

InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3

InChIKey

IQQBRKLVEALROM-UHFFFAOYSA-N

Compound name

N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-(3,5-difluorophenyl)methanesulfonamide

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]+	497.06633	203.0
[M+Na]+	519.04827	212.8
[M+NH4]+	514.09287	205.8
[M+K]+	535.02221	205.0
[M-H]-	495.05177	204.7
[M+Na-2H]-	517.03372	209.5
[M]+	496.05850	204.8
[M]-	496.05960	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.06633

203.0

[M+Na]+

519.04827

212.8

[M+NH4]+

514.09287

205.8

[M+K]+

535.02221

205.0

[M-H]-

495.05177

204.7

[M+Na-2H]-

517.03372

209.5

[M]+

496.05850

204.8

[M]-

496.05960

204.8

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

Drinabant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe