CID 80962

Propanoic acid, 2,2-dimethyl-, 1,3-benzodioxol-5-ylmethyl ester

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(C)(C)C(=O)OCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H16O4/c1-13(2,3)12(14)15-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3
InChIKey
QIKMSBWNVVQENG-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

236.10486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.0
[M+Na]+ 259.094078 159.5
[M-H]- 235.097584 157.8
[M+NH4]+ 254.138683 170.2
[M+K]+ 275.068018 160.6
[M+H-H2O]+ 219.102120 147.3
[M+HCOO]- 281.103061 171.1
[M+CH3COO]- 295.118711 189.7
[M+Na-2H]- 257.079526 158.8
[M]+ 236.10431142 156.9
[M]- 236.10540858 156.9
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.