CID 57437617

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

Structural Information

Molecular Formula
C17H19NO
SMILES
C1CNCCC2=C1C=CC(=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C17H19NO/c1-2-4-14(5-3-1)13-19-17-7-6-15-8-10-18-11-9-16(15)12-17/h1-7,12,18H,8-11,13H2
InChIKey
DPRCEQIDVGCQRH-UHFFFAOYSA-N
Compound name
7-phenylmethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

253.14667 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.153946 157.9
[M+Na]+ 276.135888 162.0
[M-H]- 252.139394 162.9
[M+NH4]+ 271.180493 172.5
[M+K]+ 292.109828 160.9
[M+H-H2O]+ 236.143930 150.9
[M+HCOO]- 298.144871 175.2
[M+CH3COO]- 312.160521 167.9
[M+Na-2H]- 274.121336 163.8
[M]+ 253.14612142 151.5
[M]- 253.14721858 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe