CID 3073827

153004-50-3

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₄

SMILES

C1C(C2=CC=CC=C2OC1C(=O)O)C3=CN=CNC3=O

InChI

InChI=1S/C14H12N2O4/c17-13-10(6-15-7-16-13)9-5-12(14(18)19)20-11-4-2-1-3-8(9)11/h1-4,6-7,9,12H,5H2,(H,18,19)(H,15,16,17)

InChIKey

IXRJZXKZTLDKTA-UHFFFAOYSA-N

Compound name

4-(6-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.0797 Da
Monoisotopic Mass: 0.7
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]+	273.086976	158.9
[M+Na]+	295.068918	166.8
[M-H]-	271.072424	162.0
[M+NH4]+	290.113523	170.3
[M+K]+	311.042858	163.2
[M+H-H2O]+	255.076960	150.1
[M+HCOO]-	317.077901	173.7
[M+CH3COO]-	331.093551	169.4
[M+Na-2H]-	293.054366	164.7
[M]+	272.07915142	156.8
[M]-	272.08024858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.