CID 3028801

Niosh/ni4014000

Structural Information

Molecular Formula
C6H7N3O5
SMILES
C1=C(N(C(=N1)C(=O)O)CCO)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O5/c10-2-1-8-4(9(13)14)3-7-5(8)6(11)12/h3,10H,1-2H2,(H,11,12)
InChIKey
MJRNUJWFQXLMHT-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-5-nitroimidazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

201.03857 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.045846 136.8
[M+Na]+ 224.027788 144.6
[M-H]- 200.031294 136.0
[M+NH4]+ 219.072393 152.8
[M+K]+ 240.001728 139.3
[M+H-H2O]+ 184.035830 134.9
[M+HCOO]- 246.036771 158.5
[M+CH3COO]- 260.052421 171.8
[M+Na-2H]- 222.013236 142.8
[M]+ 201.03802142 135.7
[M]- 201.03911858 135.7
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