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

6
Patents

270.08267 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.089946 169.5
[M+Na]+ 293.071888 180.8
[M-H]- 269.075394 175.8
[M+NH4]+ 288.116493 184.7
[M+K]+ 309.045828 174.9
[M+H-H2O]+ 253.079930 156.2
[M+HCOO]- 315.080871 184.4
[M+CH3COO]- 329.096521 211.1
[M+Na-2H]- 291.057336 168.9
[M]+ 270.08212142 165.7
[M]- 270.08321858 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

literature stripe

Patent stripe

patents stripe