CID 486334

Chembl53893

Structural Information

Molecular Formula
C14H12N2OS
SMILES
CC1=CC(=CC=C1)S(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H12N2OS/c1-10-4-2-5-11(8-10)18(17)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey
VIFDNSNSPURBMX-UHFFFAOYSA-N
Compound name
2-amino-6-(3-methylphenyl)sulfinylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

256.06705 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07433 165.9
[M+Na]+ 279.05627 176.9
[M-H]- 255.05977 172.0
[M+NH4]+ 274.10087 181.3
[M+K]+ 295.03021 171.0
[M+H-H2O]+ 239.06431 152.6
[M+HCOO]- 301.06525 181.1
[M+CH3COO]- 315.08090 207.4
[M+Na-2H]- 277.04172 166.3
[M]+ 256.06650 161.4
[M]- 256.06760 161.4
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.