CID 13926

Bentranil

Structural Information

Molecular Formula

C₁₄H₉NO₂

SMILES

C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H

InChIKey

HTTLBYITFHMYFK-UHFFFAOYSA-N

Compound name

2-phenyl-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2052
Patents: 223.06332 Da
Monoisotopic Mass: 2.9
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]+	224.070596	145.4
[M+Na]+	246.052538	155.8
[M-H]-	222.056044	153.0
[M+NH4]+	241.097143	161.9
[M+K]+	262.026478	152.5
[M+H-H2O]+	206.060580	137.1
[M+HCOO]-	268.061521	168.0
[M+CH3COO]-	282.077171	159.2
[M+Na-2H]-	244.037986	155.9
[M]+	223.06277142	147.2
[M]-	223.06386858	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe