CID 4962538

61689-98-3

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

7
Patents

191.05171 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05899 138.1
[M+Na]+ 214.04093 149.9
[M+NH4]+ 209.08553 146.6
[M+K]+ 230.01487 143.7
[M-H]- 190.04443 139.6
[M+Na-2H]- 212.02638 143.6
[M]+ 191.05116 140.5
[M]- 191.05226 140.5
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