CID 1263622

1,2-dimethyl-4-nitro-1h-imidazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CC1=NC(=C(N1C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-3-7-5(9(12)13)4(6(10)11)8(3)2/h1-2H3,(H,10,11)
InChIKey
SBWTUWFTYZFCSZ-UHFFFAOYSA-N
Compound name
2,3-dimethyl-5-nitroimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

185.04366 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.050936 133.6
[M+Na]+ 208.032878 143.0
[M-H]- 184.036384 134.6
[M+NH4]+ 203.077483 151.4
[M+K]+ 224.006818 138.1
[M+H-H2O]+ 168.040920 132.1
[M+HCOO]- 230.041861 156.6
[M+CH3COO]- 244.057511 173.5
[M+Na-2H]- 206.018326 139.3
[M]+ 185.04311142 133.4
[M]- 185.04420858 133.4
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.