CID 6446853

62143-87-7

Structural Information

Molecular Formula
C8H9N3O3
SMILES
CC(=O)/C=C/C1=CN=C(N1C)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O3/c1-6(12)3-4-7-5-9-8(10(7)2)11(13)14/h3-5H,1-2H3/b4-3+
InChIKey
IOALFYAJCVAMHB-ONEGZZNKSA-N
Compound name
(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

195.06439 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07167 139.9
[M+Na]+ 218.05361 148.6
[M-H]- 194.05711 141.7
[M+NH4]+ 213.09821 157.9
[M+K]+ 234.02755 143.0
[M+H-H2O]+ 178.06165 137.8
[M+HCOO]- 240.06259 163.8
[M+CH3COO]- 254.07824 177.4
[M+Na-2H]- 216.03906 145.4
[M]+ 195.06384 139.8
[M]- 195.06494 139.8
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.