CID 483464

Chembl55187

Structural Information

Molecular Formula
C15H14N2O3S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)OC
InChI
InChI=1S/C15H14N2O3S/c1-10-6-11(20-2)8-12(7-10)21(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKey
ZHCKHDSIOBSCSP-UHFFFAOYSA-N
Compound name
2-amino-6-(3-methoxy-5-methylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

302.0725 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07978 178.8
[M+Na]+ 325.06172 190.2
[M-H]- 301.06522 185.1
[M+NH4]+ 320.10632 192.5
[M+K]+ 341.03566 185.2
[M+H-H2O]+ 285.06976 165.3
[M+HCOO]- 347.07070 193.6
[M+CH3COO]- 361.08635 213.9
[M+Na-2H]- 323.04717 179.7
[M]+ 302.07195 176.7
[M]- 302.07305 176.7
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