CID 3075417

7-(1-amino-3-phenylpropyl)-1,5-benzodioxepane hydrochloride

Structural Information

Molecular Formula
C18H21NO2
SMILES
C1COC2=C(C=C(C=C2)C(CCC3=CC=CC=C3)N)OC1
InChI
InChI=1S/C18H21NO2/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-6,8,10,13,16H,4,7,9,11-12,19H2
InChIKey
IUYKGYPULKYTPP-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.15723 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 165.5
[M+Na]+ 306.14645 168.5
[M-H]- 282.14995 173.7
[M+NH4]+ 301.19105 177.7
[M+K]+ 322.12039 171.1
[M+H-H2O]+ 266.15449 158.9
[M+HCOO]- 328.15543 182.9
[M+CH3COO]- 342.17108 175.6
[M+Na-2H]- 304.13190 171.0
[M]+ 283.15668 161.1
[M]- 283.15778 161.1
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

No patent data available for this compound.