CID 3043277

Brn 1136300

Structural Information

Molecular Formula

C₁₇H₁₈ClNO₂

SMILES

COC1=CC=CC2=C1OCN(C2)CCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H18ClNO2/c1-20-16-4-2-3-14-11-19(12-21-17(14)16)10-9-13-5-7-15(18)8-6-13/h2-8H,9-12H2,1H3

InChIKey

BQDJBHDBKDNKDY-UHFFFAOYSA-N

Compound name

3-[2-(4-chlorophenyl)ethyl]-8-methoxy-2,4-dihydro-1,3-benzoxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 303.1026 Da
Monoisotopic Mass: 4.2
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]+	304.109876	169.6
[M+Na]+	326.091818	177.8
[M-H]-	302.095324	175.8
[M+NH4]+	321.136423	183.8
[M+K]+	342.065758	173.3
[M+H-H2O]+	286.099860	161.0
[M+HCOO]-	348.100801	183.3
[M+CH3COO]-	362.116451	180.7
[M+Na-2H]-	324.077266	175.0
[M]+	303.10205142	172.8
[M]-	303.10314858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe