CID 171359371

Chembl5314525

Structural Information

Molecular Formula
C20H21ClN2O3S
SMILES
CC1(CCC(CC1)NS(=O)(=O)C2=CC=C(C=C2)C3=CC(=C(C=C3)Cl)C#N)O
InChI
InChI=1S/C20H21ClN2O3S/c1-20(24)10-8-17(9-11-20)23-27(25,26)18-5-2-14(3-6-18)15-4-7-19(21)16(12-15)13-22/h2-7,12,17,23-24H,8-11H2,1H3
InChIKey
NHBCGHQTPAFLAV-UHFFFAOYSA-N
Compound name
4-(4-chloro-3-cyanophenyl)-N-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

404.09613 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10341 203.5
[M+Na]+ 427.08535 213.6
[M-H]- 403.08885 210.5
[M+NH4]+ 422.12995 215.4
[M+K]+ 443.05929 204.6
[M+H-H2O]+ 387.09339 190.9
[M+HCOO]- 449.09433 209.9
[M+CH3COO]- 463.10998 225.8
[M+Na-2H]- 425.07080 204.1
[M]+ 404.09558 199.0
[M]- 404.09668 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.