CID 53858

77952-80-8

Structural Information

Molecular Formula
C13H11FN4O2S
SMILES
CC1=NC(=C(N1CC2=CC=C(C=C2)F)SCC#N)[N+](=O)[O-]
InChI
InChI=1S/C13H11FN4O2S/c1-9-16-12(18(19)20)13(21-7-6-15)17(9)8-10-2-4-11(14)5-3-10/h2-5H,7-8H2,1H3
InChIKey
DGXCSLWXSPNDIJ-UHFFFAOYSA-N
Compound name
2-[3-[(4-fluorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0587 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.065976 170.3
[M+Na]+ 329.047918 180.6
[M-H]- 305.051424 172.8
[M+NH4]+ 324.092523 182.6
[M+K]+ 345.021858 172.0
[M+H-H2O]+ 289.055960 158.5
[M+HCOO]- 351.056901 184.2
[M+CH3COO]- 365.072551 208.3
[M+Na-2H]- 327.033366 171.1
[M]+ 306.05815142 165.9
[M]- 306.05924858 165.9
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.