CID 91699622

1-(1,3-benzodioxol-5-yl)-2-(benzylamino)propan-1-one

Structural Information

Molecular Formula
C17H17NO3
SMILES
CC(C(=O)C1=CC2=C(C=C1)OCO2)NCC3=CC=CC=C3
InChI
InChI=1S/C17H17NO3/c1-12(18-10-13-5-3-2-4-6-13)17(19)14-7-8-15-16(9-14)21-11-20-15/h2-9,12,18H,10-11H2,1H3
InChIKey
KRNIYOJEASBDDP-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(benzylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

283.12085 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.128126 166.0
[M+Na]+ 306.110068 171.3
[M-H]- 282.113574 174.4
[M+NH4]+ 301.154673 180.9
[M+K]+ 322.084008 170.3
[M+H-H2O]+ 266.118110 158.7
[M+HCOO]- 328.119051 186.4
[M+CH3COO]- 342.134701 202.3
[M+Na-2H]- 304.095516 170.6
[M]+ 283.12030142 167.4
[M]- 283.12139858 167.4
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.