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

2
Annotation Hits: 0
References: 43
Patents: 170.03276 Da
Monoisotopic Mass: -0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.04004	130.0
[M+Na]+	193.02198	140.5
[M-H]-	169.02548	128.1
[M+NH4]+	188.06658	146.0
[M+K]+	208.99592	137.1
[M+H-H2O]+	153.03002	124.1
[M+HCOO]-	215.03096	148.7
[M+CH3COO]-	229.04661	170.5
[M+Na-2H]-	191.00743	134.8
[M]+	170.03221	128.4
[M]-	170.03331	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe