CID 5279025

Chembl191101

Structural Information

Molecular Formula
C17H15F2N3O3S
SMILES
CC1=NC=C(N1CCOC(C2=C(C(=CC=C2)F)F)C3=CC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C17H15F2N3O3S/c1-11-20-10-15(22(23)24)21(11)7-8-25-17(14-6-3-9-26-14)12-4-2-5-13(18)16(12)19/h2-6,9-10,17H,7-8H2,1H3
InChIKey
LAHBSJSXWUJLNC-UHFFFAOYSA-N
Compound name
1-[2-[(2,3-difluorophenyl)-thiophen-2-ylmethoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.08023 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08751 183.1
[M+Na]+ 402.06945 191.8
[M-H]- 378.07295 189.6
[M+NH4]+ 397.11405 195.7
[M+K]+ 418.04339 182.7
[M+H-H2O]+ 362.07749 177.4
[M+HCOO]- 424.07843 201.3
[M+CH3COO]- 438.09408 209.7
[M+Na-2H]- 400.05490 182.2
[M]+ 379.07968 185.5
[M]- 379.08078 185.5
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.