CID 5279024

Chembl365096

Structural Information

Molecular Formula
C17H16FN3O3S
SMILES
CC1=NC=C(N1CCOC(C2=CC=C(C=C2)F)C3=CC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C17H16FN3O3S/c1-12-19-11-16(21(22)23)20(12)8-9-24-17(15-3-2-10-25-15)13-4-6-14(18)7-5-13/h2-7,10-11,17H,8-9H2,1H3
InChIKey
FXEZBNKQXQTWBC-UHFFFAOYSA-N
Compound name
1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.08963 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09691 181.4
[M+Na]+ 384.07885 189.3
[M-H]- 360.08235 189.0
[M+NH4]+ 379.12345 194.5
[M+K]+ 400.05279 180.7
[M+H-H2O]+ 344.08689 176.4
[M+HCOO]- 406.08783 200.7
[M+CH3COO]- 420.10348 205.9
[M+Na-2H]- 382.06430 181.6
[M]+ 361.08908 184.3
[M]- 361.09018 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.