CID 15376704

1101550-83-7

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 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

No literature data available for this compound.

Patent stripe

patents stripe