CID 58574514

1293987-84-4

Structural Information

Molecular Formula

C₉H₇BrN₂O

SMILES

CN1C=NC2=C(C1=O)C=CC(=C2)Br

InChI

InChI=1S/C9H7BrN2O/c1-12-5-11-8-4-6(10)2-3-7(8)9(12)13/h2-5H,1H3

InChIKey

IFLDEWORNSLMPE-UHFFFAOYSA-N

Compound name

7-bromo-3-methylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 237.97418 Da
Monoisotopic Mass: 1.4
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]+	238.981456	138.1
[M+Na]+	260.963398	152.7
[M-H]-	236.966904	143.6
[M+NH4]+	256.008003	158.5
[M+K]+	276.937338	141.3
[M+H-H2O]+	220.971440	137.7
[M+HCOO]-	282.972381	158.0
[M+CH3COO]-	296.988031	153.9
[M+Na-2H]-	258.948846	148.4
[M]+	237.97363142	158.3
[M]-	237.97472858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe