CID 52809

73941-25-0

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(CO)NC(=O)CCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H17NO4/c1-9(7-15)14-13(16)5-3-10-2-4-11-12(6-10)18-8-17-11/h2,4,6,9,15H,3,5,7-8H2,1H3,(H,14,16)
InChIKey
JWJJGEGPMIHZQI-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxypropan-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 158.1
[M+Na]+ 274.104968 163.3
[M-H]- 250.108474 162.0
[M+NH4]+ 269.149573 174.1
[M+K]+ 290.078908 163.4
[M+H-H2O]+ 234.113010 152.1
[M+HCOO]- 296.113951 177.1
[M+CH3COO]- 310.129601 193.4
[M+Na-2H]- 272.090416 162.4
[M]+ 251.11520142 160.2
[M]- 251.11629858 160.2
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.