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]+ 252.12303 158.1
[M+Na]+ 274.10497 163.3
[M-H]- 250.10847 162.0
[M+NH4]+ 269.14957 174.1
[M+K]+ 290.07891 163.4
[M+H-H2O]+ 234.11301 152.1
[M+HCOO]- 296.11395 177.1
[M+CH3COO]- 310.12960 193.4
[M+Na-2H]- 272.09042 162.4
[M]+ 251.11520 160.2
[M]- 251.11630 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.