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]+ 202.04585 136.8
[M+Na]+ 224.02779 144.6
[M-H]- 200.03129 136.0
[M+NH4]+ 219.07239 152.8
[M+K]+ 240.00173 139.3
[M+H-H2O]+ 184.03583 134.9
[M+HCOO]- 246.03677 158.5
[M+CH3COO]- 260.05242 171.8
[M+Na-2H]- 222.01324 142.8
[M]+ 201.03802 135.7
[M]- 201.03912 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.