CID 30407

20973-04-0

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₂

SMILES

C1=CC=C(C=C1)N2C(OC3=CC=CC=C3C2=O)CCCl

InChI

InChI=1S/C16H14ClNO2/c17-11-10-15-18(12-6-2-1-3-7-12)16(19)13-8-4-5-9-14(13)20-15/h1-9,15H,10-11H2

InChIKey

QAGJSBYMKABUQQ-UHFFFAOYSA-N

Compound name

2-(2-chloroethyl)-3-phenyl-2H-1,3-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.07132 Da
Monoisotopic Mass: 3.8
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]+	288.078596	163.9
[M+Na]+	310.060538	172.9
[M-H]-	286.064044	170.3
[M+NH4]+	305.105143	178.7
[M+K]+	326.034478	168.0
[M+H-H2O]+	270.068580	155.6
[M+HCOO]-	332.069521	178.2
[M+CH3COO]-	346.085171	175.6
[M+Na-2H]-	308.045986	169.9
[M]+	287.07077142	166.1
[M]-	287.07186858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.