CID 3061779

Brn 5594791

Structural Information

Molecular Formula
C15H12ClN3OS
SMILES
C1=CC=C(C=C1)N2C3=C(C=CC(=C3)Cl)N(C2=O)CC(=S)N
InChI
InChI=1S/C15H12ClN3OS/c16-10-6-7-12-13(8-10)19(11-4-2-1-3-5-11)15(20)18(12)9-14(17)21/h1-8H,9H2,(H2,17,21)
InChIKey
YRQGILPKHMAUGY-UHFFFAOYSA-N
Compound name
2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.03897 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.046246 170.0
[M+Na]+ 340.028188 182.7
[M-H]- 316.031694 176.0
[M+NH4]+ 335.072793 186.2
[M+K]+ 356.002128 174.8
[M+H-H2O]+ 300.036230 163.0
[M+HCOO]- 362.037171 183.7
[M+CH3COO]- 376.052821 182.1
[M+Na-2H]- 338.013636 171.1
[M]+ 317.03842142 175.3
[M]- 317.03951858 175.3
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

No patent data available for this compound.