CID 136389319

1263413-73-5

Structural Information

Molecular Formula

C₉H₆ClFN₂O

SMILES

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

InChI

InChI=1S/C9H6ClFN2O/c10-4-7-12-6-3-1-2-5(11)8(6)9(14)13-7/h1-3H,4H2,(H,12,13,14)

InChIKey

LGBJRAIQFJBTSB-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-fluoro-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 212.01527 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]+	213.02255	138.0
[M+Na]+	235.00449	150.4
[M-H]-	211.00799	137.8
[M+NH4]+	230.04909	155.9
[M+K]+	250.97843	144.1
[M+H-H2O]+	195.01253	130.9
[M+HCOO]-	257.01347	153.0
[M+CH3COO]-	271.02912	151.0
[M+Na-2H]-	232.98994	145.9
[M]+	212.01472	138.7
[M]-	212.01582	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe