CID 135490619

187805-51-2

Structural Information

Molecular Formula

C₈H₄ClFN₂O

SMILES

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

InChI

InChI=1S/C8H4ClFN2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3H,(H,11,12,13)

InChIKey

XLGDIIQWJWFZSI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 197.99962 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]+	199.006896	133.3
[M+Na]+	220.988838	146.1
[M-H]-	196.992344	133.3
[M+NH4]+	216.033443	151.8
[M+K]+	236.962778	140.1
[M+H-H2O]+	180.996880	126.4
[M+HCOO]-	242.997821	148.7
[M+CH3COO]-	257.013471	146.8
[M+Na-2H]-	218.974286	141.8
[M]+	197.99907142	133.7
[M]-	198.00016858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe