CID 6045739

2-propenoic acid, 3-(1-methyl-2-nitro-1h-imidazol-5-yl)-, methyl ester, (e)-

Structural Information

Molecular Formula
C8H9N3O4
SMILES
CN1C(=CN=C1[N+](=O)[O-])/C=C/C(=O)OC
InChI
InChI=1S/C8H9N3O4/c1-10-6(3-4-7(12)15-2)5-9-8(10)11(13)14/h3-5H,1-2H3/b4-3+
InChIKey
ANWAOTYMMZEURB-ONEGZZNKSA-N
Compound name
methyl (E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

211.05931 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.066586 143.0
[M+Na]+ 234.048528 151.5
[M-H]- 210.052034 144.8
[M+NH4]+ 229.093133 160.3
[M+K]+ 250.022468 146.4
[M+H-H2O]+ 194.056570 140.6
[M+HCOO]- 256.057511 167.0
[M+CH3COO]- 270.073161 178.8
[M+Na-2H]- 232.033976 148.6
[M]+ 211.05876142 144.1
[M]- 211.05985858 144.1
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.