CID 53856

77952-76-2

Structural Information

Molecular Formula
C13H13ClN4O3S
SMILES
CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C13H13ClN4O3S/c1-8-16-12(18(20)21)13(22-7-11(15)19)17(8)6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H2,15,19)
InChIKey
QQAZAXQSBKQIAI-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0397 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.04698 172.3
[M+Na]+ 363.02892 184.5
[M+NH4]+ 358.07352 178.6
[M+K]+ 379.00286 181.2
[M-H]- 339.03242 175.6
[M+Na-2H]- 361.01437 177.1
[M]+ 340.03915 175.3
[M]- 340.04025 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.