CID 53424340

27232-01-5

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃

SMILES

CCCC(=O)ON1C(=NC2=CC=CC=C2C1=O)C

InChI

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

InChIKey

KDXGOSLGCUNDOW-UHFFFAOYSA-N

Compound name

(2-methyl-4-oxoquinazolin-3-yl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 246.10045 Da
Monoisotopic Mass: 1.8
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

No literature data available for this compound.

Patent stripe

patents stripe