CID 86621722

4,7,8-trichloroquinazoline

Structural Information

Molecular Formula

C₈H₃Cl₃N₂

SMILES

C1=CC(=C(C2=C1C(=NC=N2)Cl)Cl)Cl

InChI

InChI=1S/C8H3Cl3N2/c9-5-2-1-4-7(6(5)10)12-3-13-8(4)11/h1-3H

InChIKey

HVUDQSHQMHCEQV-UHFFFAOYSA-N

Compound name

4,7,8-trichloroquinazoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 231.93619 Da
Monoisotopic Mass: 3.8
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]+	232.94347	142.0
[M+Na]+	254.92541	160.0
[M+NH4]+	249.97001	152.0
[M+K]+	270.89935	150.6
[M-H]-	230.92891	144.5
[M+Na-2H]-	252.91086	150.6
[M]+	231.93564	146.4
[M]-	231.93674	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe