CID 81316

6890-26-2

Structural Information

Molecular Formula
C11H12O4
SMILES
CCC(=O)OCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H12O4/c1-2-11(12)13-6-8-3-4-9-10(5-8)15-7-14-9/h3-5H,2,6-7H2,1H3
InChIKey
FVRCUNZJSLRIKU-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

208.07356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 142.8
[M+Na]+ 231.062778 150.7
[M-H]- 207.066284 148.6
[M+NH4]+ 226.107383 161.9
[M+K]+ 247.036718 151.7
[M+H-H2O]+ 191.070820 137.6
[M+HCOO]- 253.071761 164.1
[M+CH3COO]- 267.087411 183.9
[M+Na-2H]- 229.048226 149.6
[M]+ 208.07301142 147.5
[M]- 208.07410858 147.5
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.