CID 486360

Chembl301855

Structural Information

Molecular Formula
C21H24N2O2S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)NC3CCCCC3)C
InChI
InChI=1S/C21H24N2O2S/c1-15-11-16(2)13-18(12-15)26(24,25)21-10-6-9-20(19(21)14-22)23-17-7-4-3-5-8-17/h6,9-13,17,23H,3-5,7-8H2,1-2H3
InChIKey
ZCEJSJHXSGZGFI-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.15585 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16313 197.6
[M+Na]+ 391.14507 206.1
[M-H]- 367.14857 205.3
[M+NH4]+ 386.18967 208.7
[M+K]+ 407.11901 198.4
[M+H-H2O]+ 351.15311 183.1
[M+HCOO]- 413.15405 208.6
[M+CH3COO]- 427.16970 225.8
[M+Na-2H]- 389.13052 196.7
[M]+ 368.15530 191.1
[M]- 368.15640 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.