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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 155.9
[M+Na]+ 278.11515 160.5
[M-H]- 254.11865 161.7
[M+NH4]+ 273.15975 169.2
[M+K]+ 294.08909 161.2
[M+H-H2O]+ 238.12319 148.8
[M+HCOO]- 300.12413 172.9
[M+CH3COO]- 314.13978 166.4
[M+Na-2H]- 276.10060 163.1
[M]+ 255.12538 151.2
[M]- 255.12648 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe