CID 136677450

100949-34-6

Structural Information

Molecular Formula

C₈H₄BrClN₂O

SMILES

C1=C(C=C(C2=C1C(=O)NC=N2)Cl)Br

InChI

InChI=1S/C8H4BrClN2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3H,(H,11,12,13)

InChIKey

KIFCAEBLOMLFBU-UHFFFAOYSA-N

Compound name

6-bromo-8-chloro-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.91956 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]+	258.92684	138.5
[M+Na]+	280.90878	154.1
[M-H]-	256.91228	142.7
[M+NH4]+	275.95338	158.4
[M+K]+	296.88272	140.3
[M+H-H2O]+	240.91682	139.1
[M+HCOO]-	302.91776	152.9
[M+CH3COO]-	316.93341	153.8
[M+Na-2H]-	278.89423	148.7
[M]+	257.91901	158.6
[M]-	257.92011	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe