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

0
Patents

150.02516 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.032436 133.6
[M+Na]+ 173.014378 145.0
[M-H]- 149.017884 137.8
[M+NH4]+ 168.058983 153.3
[M+K]+ 188.988318 141.9
[M+H-H2O]+ 133.022420 122.0
[M+HCOO]- 195.023361 150.3
[M+CH3COO]- 209.039011 189.4
[M+Na-2H]- 170.999826 136.9
[M]+ 150.02461142 128.9
[M]- 150.02570858 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