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	201.6
[M+Na]+	519.04827	208.6
[M-H]-	495.05177	209.9
[M+NH4]+	514.09287	203.1
[M+K]+	535.02221	204.3
[M+H-H2O]+	479.05631	184.5
[M+HCOO]-	541.05725	204.4
[M+CH3COO]-	555.07290	240.7
[M+Na-2H]-	517.03372	199.1
[M]+	496.05850	213.8
[M]-	496.05960	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.06633

201.6

[M+Na]+

519.04827

208.6

[M-H]-

495.05177

209.9

[M+NH4]+

514.09287

203.1

[M+K]+

535.02221

204.3

[M+H-H2O]+

479.05631

184.5

[M+HCOO]-

541.05725

204.4

[M+CH3COO]-

555.07290

240.7

[M+Na-2H]-

517.03372

199.1

[M]+

496.05850

213.8

[M]-

496.05960

213.8

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