CID 1276709

2-(4-nitro-1h-imidazol-1-yl)acetic acid hydrochloride

Structural Information

Molecular Formula
C5H5N3O4
SMILES
C1=C(N=CN1CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c9-5(10)2-7-1-4(6-3-7)8(11)12/h1,3H,2H2,(H,9,10)
InChIKey
QVWUPTMRLPPKJI-UHFFFAOYSA-N
Compound name
2-(4-nitroimidazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

171.028 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03528 129.8
[M+Na]+ 194.01722 137.8
[M-H]- 170.02072 130.2
[M+NH4]+ 189.06182 147.6
[M+K]+ 209.99116 133.2
[M+H-H2O]+ 154.02526 127.8
[M+HCOO]- 216.02620 153.2
[M+CH3COO]- 230.04185 168.1
[M+Na-2H]- 192.00267 137.2
[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

No literature data available for this compound.

Patent stripe

patents stripe