CID 741339

1-[(4-fluorophenyl)methyl]-4-nitro-1h-imidazole

Structural Information

Molecular Formula
C10H8FN3O2
SMILES
C1=CC(=CC=C1CN2C=C(N=C2)[N+](=O)[O-])F
InChI
InChI=1S/C10H8FN3O2/c11-9-3-1-8(2-4-9)5-13-6-10(12-7-13)14(15)16/h1-4,6-7H,5H2
InChIKey
LLBADCKDSZVYBL-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

221.06006 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06734 143.2
[M+Na]+ 244.04928 151.8
[M-H]- 220.05278 146.8
[M+NH4]+ 239.09388 159.8
[M+K]+ 260.02322 144.6
[M+H-H2O]+ 204.05732 138.7
[M+HCOO]- 266.05826 167.2
[M+CH3COO]- 280.07391 181.7
[M+Na-2H]- 242.03473 150.5
[M]+ 221.05951 141.0
[M]- 221.06061 141.0
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

patents stripe