CID 53854

Brn 5123573

Structural Information

Molecular Formula
C12H11ClN4O3S
SMILES
C1=CC(=CC=C1CN2C=NC(=C2SCC(=O)N)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H11ClN4O3S/c13-9-3-1-8(2-4-9)5-16-7-15-11(17(19)20)12(16)21-6-10(14)18/h1-4,7H,5-6H2,(H2,14,18)
InChIKey
DJPAQKJHLOTSDH-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)methyl]-5-nitroimidazol-4-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.02405 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.03133 169.7
[M+Na]+ 349.01327 177.1
[M-H]- 325.01677 173.9
[M+NH4]+ 344.05787 182.6
[M+K]+ 364.98721 167.6
[M+H-H2O]+ 309.02131 166.6
[M+HCOO]- 371.02225 183.7
[M+CH3COO]- 385.03790 199.4
[M+Na-2H]- 346.99872 171.3
[M]+ 326.02350 171.4
[M]- 326.02460 171.4
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.