CID 486343

Chembl54318

Structural Information

Molecular Formula
C15H14N2OS
SMILES
CC1=CC(=CC(=C1)S(=O)C2=CC=CC(=C2C#N)N)C
InChI
InChI=1S/C15H14N2OS/c1-10-6-11(2)8-12(7-10)19(18)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKey
OFZRTOPTDCNZGE-UHFFFAOYSA-N
Compound name
2-amino-6-(3,5-dimethylphenyl)sulfinylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

270.08267 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08995 169.5
[M+Na]+ 293.07189 180.8
[M-H]- 269.07539 175.8
[M+NH4]+ 288.11649 184.7
[M+K]+ 309.04583 174.9
[M+H-H2O]+ 253.07993 156.2
[M+HCOO]- 315.08087 184.4
[M+CH3COO]- 329.09652 211.1
[M+Na-2H]- 291.05734 168.9
[M]+ 270.08212 165.7
[M]- 270.08322 165.7
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.