CID 135434358

Chembl4226971

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₄

SMILES

CC1=CC(=CC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O

InChI

InChI=1S/C12H10N2O4/c1-6-3-2-4-7(5-6)10-13-8(12(17)18)9(15)11(16)14-10/h2-5,15H,1H3,(H,17,18)(H,13,14,16)

InChIKey

AEIGVIQCIIKPNJ-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(3-methylphenyl)-6-oxo-1H-pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 246.06406 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]+	247.07134	152.1
[M+Na]+	269.05328	161.8
[M-H]-	245.05678	153.4
[M+NH4]+	264.09788	164.8
[M+K]+	285.02722	157.1
[M+H-H2O]+	229.06132	144.4
[M+HCOO]-	291.06226	170.0
[M+CH3COO]-	305.07791	186.7
[M+Na-2H]-	267.03873	155.8
[M]+	246.06351	151.2
[M]-	246.06461	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe