CID 3060312

Brn 5134560

Structural Information

Molecular Formula
C13H13FN4O3S
SMILES
CC1=NC(=C(N1CC2=CC=C(C=C2)F)SCC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C13H13FN4O3S/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
UDDXOOLFXIQKOW-UHFFFAOYSA-N
Compound name
2-[3-[(4-fluorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06924 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07652 166.2
[M+Na]+ 347.05846 176.5
[M+NH4]+ 342.10306 171.5
[M+K]+ 363.03240 174.5
[M-H]- 323.06196 167.9
[M+Na-2H]- 345.04391 170.4
[M]+ 324.06869 168.1
[M]- 324.06979 168.1
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.