CID 135471308

205259-37-6

Structural Information

Molecular Formula

C₈H₄F₂N₂O

SMILES

C1=C2C(=CC(=C1F)F)N=CNC2=O

InChI

InChI=1S/C8H4F2N2O/c9-5-1-4-7(2-6(5)10)11-3-12-8(4)13/h1-3H,(H,11,12,13)

InChIKey

WQQZTVZUFJDYFB-UHFFFAOYSA-N

Compound name

6,7-difluoro-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 150
Patents: 182.02917 Da
Monoisotopic Mass: 0.9
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]+	183.03645	131.2
[M+Na]+	205.01839	143.4
[M-H]-	181.02189	130.1
[M+NH4]+	200.06299	149.4
[M+K]+	220.99233	138.5
[M+H-H2O]+	165.02643	122.7
[M+HCOO]-	227.02737	150.1
[M+CH3COO]-	241.04302	144.4
[M+Na-2H]-	203.00384	139.4
[M]+	182.02862	128.4
[M]-	182.02972	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe