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 174.5
[M+Na]+ 363.02892 182.3
[M-H]- 339.03242 178.9
[M+NH4]+ 358.07352 187.1
[M+K]+ 379.00286 172.6
[M+H-H2O]+ 323.03696 171.5
[M+HCOO]- 385.03790 188.1
[M+CH3COO]- 399.05355 203.6
[M+Na-2H]- 361.01437 175.0
[M]+ 340.03915 176.9
[M]- 340.04025 176.9
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

No patent data available for this compound.