CID 73018

5-aminoorotic acid

Structural Information

Molecular Formula
C5H5N3O4
SMILES
C1(=C(NC(=O)NC1=O)C(=O)O)N
InChI
InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)
InChIKey
HWCXJKLFOSBVLH-UHFFFAOYSA-N
Compound name
5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

445
Patents

171.028 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03528 130.6
[M+Na]+ 194.01722 140.7
[M-H]- 170.02072 128.4
[M+NH4]+ 189.06182 145.9
[M+K]+ 209.99116 137.1
[M+H-H2O]+ 154.02526 124.4
[M+HCOO]- 216.02620 150.1
[M+CH3COO]- 230.04185 172.4
[M+Na-2H]- 192.00267 135.2
[M]+ 171.02745 126.8
[M]- 171.02855 126.8
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