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]+ 212.06659 143.0
[M+Na]+ 234.04853 151.5
[M-H]- 210.05203 144.8
[M+NH4]+ 229.09313 160.3
[M+K]+ 250.02247 146.4
[M+H-H2O]+ 194.05657 140.6
[M+HCOO]- 256.05751 167.0
[M+CH3COO]- 270.07316 178.8
[M+Na-2H]- 232.03398 148.6
[M]+ 211.05876 144.1
[M]- 211.05986 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.