CID 77612

5-methylorotic acid

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CC1=C(NC(=O)NC1=O)C(=O)O
InChI
InChI=1S/C6H6N2O4/c1-2-3(5(10)11)7-6(12)8-4(2)9/h1H3,(H,10,11)(H2,7,8,9,12)
InChIKey
UQBMFARVSOQVQE-UHFFFAOYSA-N
Compound name
5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

46
Patents

170.03276 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.040036 130.0
[M+Na]+ 193.021978 140.5
[M-H]- 169.025484 128.1
[M+NH4]+ 188.066583 146.0
[M+K]+ 208.995918 137.1
[M+H-H2O]+ 153.030020 124.1
[M+HCOO]- 215.030961 148.7
[M+CH3COO]- 229.046611 170.5
[M+Na-2H]- 191.007426 134.8
[M]+ 170.03221142 128.4
[M]- 170.03330858 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

literature stripe

Patent stripe

patents stripe