CID 135505242

2-(hydroxymethyl)-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)NC(=N2)CO

InChI

InChI=1S/C9H8N2O2/c12-5-8-10-7-4-2-1-3-6(7)9(13)11-8/h1-4,12H,5H2,(H,10,11,13)

InChIKey

QXGGDTNBLBJSIJ-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 176.05858 Da
Monoisotopic Mass: 0.0
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]+	177.06586	134.1
[M+Na]+	199.04780	144.3
[M-H]-	175.05130	133.9
[M+NH4]+	194.09240	151.6
[M+K]+	215.02174	139.8
[M+H-H2O]+	159.05584	127.3
[M+HCOO]-	221.05678	153.5
[M+CH3COO]-	235.07243	174.6
[M+Na-2H]-	197.03325	143.3
[M]+	176.05803	133.1
[M]-	176.05913	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe