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]+ 284.12813 166.0
[M+Na]+ 306.11007 171.3
[M-H]- 282.11357 174.4
[M+NH4]+ 301.15467 180.9
[M+K]+ 322.08401 170.3
[M+H-H2O]+ 266.11811 158.7
[M+HCOO]- 328.11905 186.4
[M+CH3COO]- 342.13470 202.3
[M+Na-2H]- 304.09552 170.6
[M]+ 283.12030 167.4
[M]- 283.12140 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.