CID 15376704

3-amino-2-mercaptobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 126.5
[M+Na]+ 173.01438 138.5
[M+NH4]+ 168.05898 132.6
[M+K]+ 188.98832 127.8
[M-H]- 149.01788 122.6
[M+Na-2H]- 170.99983 131.1
[M]+ 150.02461 126.7
[M]- 150.02571 126.7
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

patents stripe