CID 65816548

7-(benzyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

C1COC2=C(CN1)C=C(C=C2)OCC3=CC=CC=C3

InChI

InChI=1S/C16H17NO2/c1-2-4-13(5-3-1)12-19-15-6-7-16-14(10-15)11-17-8-9-18-16/h1-7,10,17H,8-9,11-12H2

InChIKey

NRKOCGYDDSNWOW-UHFFFAOYSA-N

Compound name

7-phenylmethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 255.12593 Da
Monoisotopic Mass: 2.5
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]+	256.133206	155.9
[M+Na]+	278.115148	160.5
[M-H]-	254.118654	161.7
[M+NH4]+	273.159753	169.2
[M+K]+	294.089088	161.2
[M+H-H2O]+	238.123190	148.8
[M+HCOO]-	300.124131	172.9
[M+CH3COO]-	314.139781	166.4
[M+Na-2H]-	276.100596	163.1
[M]+	255.12538142	151.2
[M]-	255.12647858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe