CID 64022

5632-37-1

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C11H10N2O2/c1-8(14)6-13-7-12-10-5-3-2-4-9(10)11(13)15/h2-5,7H,6H2,1H3

InChIKey

IVYYZSXTPJACKO-UHFFFAOYSA-N

Compound name

3-(2-oxopropyl)quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 202.07423 Da
Monoisotopic Mass: 0.4
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]+	203.081506	140.8
[M+Na]+	225.063448	151.0
[M-H]-	201.066954	143.2
[M+NH4]+	220.108053	158.5
[M+K]+	241.037388	147.7
[M+H-H2O]+	185.071490	133.2
[M+HCOO]-	247.072431	161.8
[M+CH3COO]-	261.088081	185.8
[M+Na-2H]-	223.048896	148.7
[M]+	202.07368142	142.9
[M]-	202.07477858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe