CID 57078

1-benzoxepin-5(2h)-one, 3,4-dihydro-7,8-dimethyl-4-(morpholinomethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₃NO₃

SMILES

CC1=CC2=C(C=C1C)OCCC(C2=O)CN3CCOCC3

InChI

InChI=1S/C17H23NO3/c1-12-9-15-16(10-13(12)2)21-6-3-14(17(15)19)11-18-4-7-20-8-5-18/h9-10,14H,3-8,11H2,1-2H3

InChIKey

QNXNMSJLVIVEKM-UHFFFAOYSA-N

Compound name

7,8-dimethyl-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.1678 Da
Monoisotopic Mass: 2.2
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]+	290.175076	165.8
[M+Na]+	312.157018	170.2
[M-H]-	288.160524	173.3
[M+NH4]+	307.201623	177.6
[M+K]+	328.130958	172.9
[M+H-H2O]+	272.165060	158.2
[M+HCOO]-	334.166001	179.1
[M+CH3COO]-	348.181651	175.8
[M+Na-2H]-	310.142466	168.6
[M]+	289.16725142	161.4
[M]-	289.16834858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.