CID 162345531

Ns00133059

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₃

SMILES

CN1C2=C(C=C(C=C2)Cl)[C@@](OC1=O)(C3=CC=CC=C3)OC

InChI

InChI=1S/C16H14ClNO3/c1-18-14-9-8-12(17)10-13(14)16(20-2,21-15(18)19)11-6-4-3-5-7-11/h3-10H,1-2H3/t16-/m0/s1

InChIKey

UGRLCMIRQWCAIP-INIZCTEOSA-N

Compound name

(4S)-6-chloro-4-methoxy-1-methyl-4-phenyl-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.06622 Da
Monoisotopic Mass: 3.4
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]+	304.073496	166.0
[M+Na]+	326.055438	176.8
[M-H]-	302.058944	173.3
[M+NH4]+	321.100043	182.5
[M+K]+	342.029378	172.9
[M+H-H2O]+	286.063480	158.1
[M+HCOO]-	348.064421	180.5
[M+CH3COO]-	362.080071	178.4
[M+Na-2H]-	324.040886	172.5
[M]+	303.06567142	170.4
[M]-	303.06676858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.