CID 486276

Benzonitrile, 2-amino-6-(phenylthio)-

Structural Information

Molecular Formula
C13H10N2S
SMILES
C1=CC=C(C=C1)SC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C13H10N2S/c14-9-11-12(15)7-4-8-13(11)16-10-5-2-1-3-6-10/h1-8H,15H2
InChIKey
MPKFSGFZCBOCIQ-UHFFFAOYSA-N
Compound name
2-amino-6-phenylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

51
Patents

226.05647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06375 156.8
[M+Na]+ 249.04569 167.9
[M-H]- 225.04919 162.7
[M+NH4]+ 244.09029 173.4
[M+K]+ 265.01963 161.6
[M+H-H2O]+ 209.05373 143.7
[M+HCOO]- 271.05467 173.1
[M+CH3COO]- 285.07032 167.9
[M+Na-2H]- 247.03114 159.5
[M]+ 226.05592 151.7
[M]- 226.05702 151.7
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