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 168.8
[M+Na]+ 347.05846 176.5
[M-H]- 323.06196 172.2
[M+NH4]+ 342.10306 181.3
[M+K]+ 363.03240 167.5
[M+H-H2O]+ 307.06650 164.1
[M+HCOO]- 369.06744 186.2
[M+CH3COO]- 383.08309 202.6
[M+Na-2H]- 345.04391 169.5
[M]+ 324.06869 168.4
[M]- 324.06979 168.4
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.