CID 135449002

145475-35-0

Structural Information

Molecular Formula

C₉H₁₁ClN₂O

SMILES

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

InChI

InChI=1S/C9H11ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-5H2,(H,11,12,13)

InChIKey

YOEVSDYLLYABRV-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 198.05598 Da
Monoisotopic Mass: 1.1
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]+	199.06326	139.1
[M+Na]+	221.04520	148.4
[M-H]-	197.04870	139.2
[M+NH4]+	216.08980	157.2
[M+K]+	237.01914	143.1
[M+H-H2O]+	181.05324	132.7
[M+HCOO]-	243.05418	152.3
[M+CH3COO]-	257.06983	151.1
[M+Na-2H]-	219.03065	146.2
[M]+	198.05543	137.5
[M]-	198.05653	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe