CID 135409706

178308-51-5

Structural Information

Molecular Formula

C₈H₉ClN₂O

SMILES

C1CCC2=C(C1)C(=O)NC(=N2)Cl

InChI

InChI=1S/C8H9ClN2O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H2,(H,10,11,12)

InChIKey

LIERYUHZPPRHIS-UHFFFAOYSA-N

Compound name

2-chloro-5,6,7,8-tetrahydro-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 184.04034 Da
Monoisotopic Mass: 1.5
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]+	185.047616	134.5
[M+Na]+	207.029558	144.2
[M-H]-	183.033064	134.8
[M+NH4]+	202.074163	153.1
[M+K]+	223.003498	139.2
[M+H-H2O]+	167.037600	128.3
[M+HCOO]-	229.038541	148.0
[M+CH3COO]-	243.054191	147.0
[M+Na-2H]-	205.015006	142.1
[M]+	184.03979142	132.6
[M]-	184.04088858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe