CID 135403370

5558-95-2

Structural Information

Molecular Formula

C₉H₅Cl₃N₂O

SMILES

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

InChI

InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)

InChIKey

BFLBZZSGIIUGIX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 261.94675 Da
Monoisotopic Mass: 2.5
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]+	262.95403	148.2
[M+Na]+	284.93597	159.9
[M-H]-	260.93947	147.4
[M+NH4]+	279.98057	164.2
[M+K]+	300.90991	153.0
[M+H-H2O]+	244.94401	143.1
[M+HCOO]-	306.94495	152.0
[M+CH3COO]-	320.96060	159.4
[M+Na-2H]-	282.92142	155.9
[M]+	261.94620	150.0
[M]-	261.94730	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe