CID 15543936

174658-22-1

Structural Information

Molecular Formula
C7H6N2S
SMILES
C1=CC(=C(C=C1C#N)S)N
InChI
InChI=1S/C7H6N2S/c8-4-5-1-2-6(9)7(10)3-5/h1-3,10H,9H2
InChIKey
MXDAYVCCPKGPOE-UHFFFAOYSA-N
Compound name
4-amino-3-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

150.02516 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03244 133.6
[M+Na]+ 173.01438 145.0
[M-H]- 149.01788 137.8
[M+NH4]+ 168.05898 153.3
[M+K]+ 188.98832 141.9
[M+H-H2O]+ 133.02242 122.0
[M+HCOO]- 195.02336 150.3
[M+CH3COO]- 209.03901 189.4
[M+Na-2H]- 170.99983 136.9
[M]+ 150.02461 128.9
[M]- 150.02571 128.9
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