CID 967

Orotic acid

Structural Information

Molecular Formula

C₅H₄N₂O₄

SMILES

C1=C(NC(=O)NC1=O)C(=O)O

InChI

InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

InChIKey

PXQPEWDEAKTCGB-UHFFFAOYSA-N

Compound name

2,4-dioxo-1H-pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 3614
References: 48237
Patents: 156.0171 Da
Monoisotopic Mass: -1.4
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]+	157.02438	125.7
[M+Na]+	179.00632	135.8
[M-H]-	155.00982	123.7
[M+NH4]+	174.05092	142.0
[M+K]+	194.98026	132.6
[M+H-H2O]+	139.01436	119.8
[M+HCOO]-	201.01530	144.9
[M+CH3COO]-	215.03095	166.2
[M+Na-2H]-	176.99177	131.9
[M]+	156.01655	123.4
[M]-	156.01765	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe