CID 4962538

2-(1h-1,3-benzodiazol-2-yl)ethanethioamide

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1=CC=C2C(=C1)NC(=N2)CC(=S)N
InChI
InChI=1S/C9H9N3S/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)
InChIKey
KMURXFMBQTXIRR-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

191.05171 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 137.8
[M+Na]+ 214.040928 148.1
[M-H]- 190.044434 138.8
[M+NH4]+ 209.085533 157.3
[M+K]+ 230.014868 142.9
[M+H-H2O]+ 174.048970 131.6
[M+HCOO]- 236.049911 154.9
[M+CH3COO]- 250.065561 150.6
[M+Na-2H]- 212.026376 141.7
[M]+ 191.05116142 137.8
[M]- 191.05225858 137.8
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