CID 1536

2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile

Structural Information

Molecular Formula
C15H14N2O2S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)C
InChI
InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKey
SWGDXLAZBZDUBR-UHFFFAOYSA-N
Compound name
2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

286.0776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08488 176.2
[M+Na]+ 309.06682 187.9
[M-H]- 285.07032 182.5
[M+NH4]+ 304.11142 190.7
[M+K]+ 325.04076 182.2
[M+H-H2O]+ 269.07486 162.9
[M+HCOO]- 331.07580 190.9
[M+CH3COO]- 345.09145 212.0
[M+Na-2H]- 307.05227 176.9
[M]+ 286.07705 172.9
[M]- 286.07815 172.9
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

patents stripe