CID 218585

3(4h)-quinazolineacetic acid, 2-methyl-4-oxo-, ethyl ester

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃

SMILES

CCOC(=O)CN1C(=NC2=CC=CC=C2C1=O)C

InChI

InChI=1S/C13H14N2O3/c1-3-18-12(16)8-15-9(2)14-11-7-5-4-6-10(11)13(15)17/h4-7H,3,8H2,1-2H3

InChIKey

PSEPPSGHFXPIPA-UHFFFAOYSA-N

Compound name

ethyl 2-(2-methyl-4-oxoquinazolin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.10045 Da
Monoisotopic Mass: 1.2
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]+	247.107726	153.3
[M+Na]+	269.089668	163.4
[M-H]-	245.093174	155.6
[M+NH4]+	264.134273	169.5
[M+K]+	285.063608	160.3
[M+H-H2O]+	229.097710	145.3
[M+HCOO]-	291.098651	173.7
[M+CH3COO]-	305.114301	194.4
[M+Na-2H]-	267.075116	159.4
[M]+	246.09990142	157.8
[M]-	246.10099858	157.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.