CID 37739

1-benzoxepin-5-ol, 2,3,4,5-tetrahydro-8-chloro-5-(3-(dimethylamino)propyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₂ClNO₂

SMILES

CN(C)CCCC1(CCCOC2=C1C=CC(=C2)Cl)O

InChI

InChI=1S/C15H22ClNO2/c1-17(2)9-3-7-15(18)8-4-10-19-14-11-12(16)5-6-13(14)15/h5-6,11,18H,3-4,7-10H2,1-2H3

InChIKey

RFSCKIVPZYGSDL-UHFFFAOYSA-N

Compound name

8-chloro-5-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1-benzoxepin-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.1339 Da
Monoisotopic Mass: 2.7
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]+	284.141176	161.6
[M+Na]+	306.123118	167.5
[M-H]-	282.126624	167.1
[M+NH4]+	301.167723	179.0
[M+K]+	322.097058	168.8
[M+H-H2O]+	266.131160	156.4
[M+HCOO]-	328.132101	175.9
[M+CH3COO]-	342.147751	203.3
[M+Na-2H]-	304.108566	166.8
[M]+	283.13335142	161.5
[M]-	283.13444858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.