CID 15658229

1563-97-9

Structural Information

Molecular Formula
C5H5N3O4
SMILES
CN1C(=CN=C1C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-7-3(8(11)12)2-6-4(7)5(9)10/h2H,1H3,(H,9,10)
InChIKey
KPZWNYSWNWWBBW-UHFFFAOYSA-N
Compound name
1-methyl-5-nitroimidazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

171.028 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03528 129.3
[M+Na]+ 194.01722 138.3
[M-H]- 170.02072 130.2
[M+NH4]+ 189.06182 147.4
[M+K]+ 209.99116 133.6
[M+H-H2O]+ 154.02526 127.7
[M+HCOO]- 216.02620 152.7
[M+CH3COO]- 230.04185 169.3
[M+Na-2H]- 192.00267 136.1
[M]+ 171.02745 128.4
[M]- 171.02855 128.4
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

patents stripe