CID 85764579

Propylone

Structural Information

Molecular Formula
C13H17NO3
SMILES
CCCNC(C)C(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H17NO3/c1-3-6-14-9(2)13(15)10-4-5-11-12(7-10)17-8-16-11/h4-5,7,9,14H,3,6,8H2,1-2H3
InChIKey
YFVKHKCZBSGZPE-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(propylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1858
Patents

235.12085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 155.0
[M+Na]+ 258.110068 160.8
[M-H]- 234.113574 160.4
[M+NH4]+ 253.154673 172.5
[M+K]+ 274.084008 161.1
[M+H-H2O]+ 218.118110 149.1
[M+HCOO]- 280.119051 175.3
[M+CH3COO]- 294.134701 194.3
[M+Na-2H]- 256.095516 159.7
[M]+ 235.12030142 157.6
[M]- 235.12139858 157.6
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.