CID 5279027

Chembl191326

Structural Information

Molecular Formula
C17H17N3O4
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC=CO3)[N+](=O)[O-]
InChI
InChI=1S/C17H17N3O4/c1-13-18-12-16(20(21)22)19(13)9-11-24-17(15-8-5-10-23-15)14-6-3-2-4-7-14/h2-8,10,12,17H,9,11H2,1H3
InChIKey
YANMKFHJMVUOCL-UHFFFAOYSA-N
Compound name
1-[2-[furan-2-yl(phenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.12192 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 174.6
[M+Na]+ 350.11114 180.9
[M-H]- 326.11464 183.4
[M+NH4]+ 345.15574 186.6
[M+K]+ 366.08508 174.9
[M+H-H2O]+ 310.11918 169.7
[M+HCOO]- 372.12012 198.9
[M+CH3COO]- 386.13577 200.9
[M+Na-2H]- 348.09659 179.1
[M]+ 327.12137 177.9
[M]- 327.12247 177.9
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.