CID 5076316

477334-25-1

Structural Information

Molecular Formula
C19H21NO3
SMILES
CC(C)C1=CC=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C19H21NO3/c1-13(2)14-3-6-16(7-4-14)20-10-9-17(21)15-5-8-18-19(11-15)23-12-22-18/h3-8,11,13,20H,9-10,12H2,1-2H3
InChIKey
FQYBOFZHDOIWHK-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.15213 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15941 175.8
[M+Na]+ 334.14135 181.2
[M-H]- 310.14485 184.3
[M+NH4]+ 329.18595 190.0
[M+K]+ 350.11529 179.8
[M+H-H2O]+ 294.14939 168.4
[M+HCOO]- 356.15033 195.5
[M+CH3COO]- 370.16598 209.4
[M+Na-2H]- 332.12680 178.6
[M]+ 311.15158 178.4
[M]- 311.15268 178.4
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.