CID 135504891

177167-05-4

Structural Information

Molecular Formula

C₉H₆BrClN₂O

SMILES

C1=CC2=C(C=C1Br)C(=O)NC(=N2)CCl

InChI

InChI=1S/C9H6BrClN2O/c10-5-1-2-7-6(3-5)9(14)13-8(4-11)12-7/h1-3H,4H2,(H,12,13,14)

InChIKey

YWQRRCDOIGNYEJ-UHFFFAOYSA-N

Compound name

6-bromo-2-(chloromethyl)-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 271.9352 Da
Monoisotopic Mass: 2.0
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]+	272.94248	143.2
[M+Na]+	294.92442	158.3
[M-H]-	270.92792	147.1
[M+NH4]+	289.96902	162.5
[M+K]+	310.89836	144.3
[M+H-H2O]+	254.93246	143.5
[M+HCOO]-	316.93340	157.2
[M+CH3COO]-	330.94905	158.0
[M+Na-2H]-	292.90987	152.7
[M]+	271.93465	163.5
[M]-	271.93575	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe