CID 3079827

1,3-benzodioxole-5-propanamine, beta-phenyl-, hydrochloride

Structural Information

Molecular Formula
C16H17NO2
SMILES
C1OC2=C(O1)C=C(C=C2)CC(CN)C3=CC=CC=C3
InChI
InChI=1S/C16H17NO2/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,14H,8,10-11,17H2
InChIKey
FWKWJEBHGYLBCA-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

255.12593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 158.9
[M+Na]+ 278.11515 164.9
[M-H]- 254.11865 166.9
[M+NH4]+ 273.15975 175.0
[M+K]+ 294.08909 163.2
[M+H-H2O]+ 238.12319 151.9
[M+HCOO]- 300.12413 179.7
[M+CH3COO]- 314.13978 171.0
[M+Na-2H]- 276.10060 164.2
[M]+ 255.12538 159.0
[M]- 255.12648 159.0
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