CID 117

5-amino-1h-imidazole-4-carboxylic acid

Structural Information

Molecular Formula
C4H5N3O2
SMILES
C1=NC(=C(N1)C(=O)O)N
InChI
InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)
InChIKey
PWCLNQLPYQVWAB-UHFFFAOYSA-N
Compound name
4-amino-1H-imidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

124
Patents

127.03818 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04546 122.5
[M+Na]+ 150.02740 131.1
[M-H]- 126.03090 121.0
[M+NH4]+ 145.07200 141.8
[M+K]+ 166.00134 129.1
[M+H-H2O]+ 110.03544 116.1
[M+HCOO]- 172.03638 143.9
[M+CH3COO]- 186.05203 166.0
[M+Na-2H]- 148.01285 127.3
[M]+ 127.03763 118.6
[M]- 127.03873 118.6
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