CID 6446853

1h-imidazole, 5-(2-acetylvinyl)-1-methyl-2-nitro-

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]+ 196.071666 139.9
[M+Na]+ 218.053608 148.6
[M-H]- 194.057114 141.7
[M+NH4]+ 213.098213 157.9
[M+K]+ 234.027548 143.0
[M+H-H2O]+ 178.061650 137.8
[M+HCOO]- 240.062591 163.8
[M+CH3COO]- 254.078241 177.4
[M+Na-2H]- 216.039056 145.4
[M]+ 195.06384142 139.8
[M]- 195.06493858 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.