CID 486328

Bdbm1753

Structural Information

Molecular Formula
C15H14N2OS
SMILES
CC1=CC(=CC(=C1)SC2=CC=CC(=C2C#N)N)OC
InChI
InChI=1S/C15H14N2OS/c1-10-6-11(18-2)8-12(7-10)19-15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKey
RIZVXTYEBQZFCK-UHFFFAOYSA-N
Compound name
2-amino-6-(3-methoxy-5-methylphenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

270.08267 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08995 167.4
[M+Na]+ 293.07189 178.8
[M-H]- 269.07539 173.6
[M+NH4]+ 288.11649 182.8
[M+K]+ 309.04583 173.0
[M+H-H2O]+ 253.07993 154.1
[M+HCOO]- 315.08087 183.2
[M+CH3COO]- 329.09652 211.0
[M+Na-2H]- 291.05734 168.0
[M]+ 270.08212 164.8
[M]- 270.08322 164.8
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.