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
1
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]+ 237.11214 152.0
[M+Na]+ 259.09408 159.5
[M-H]- 235.09758 157.8
[M+NH4]+ 254.13868 170.2
[M+K]+ 275.06802 160.6
[M+H-H2O]+ 219.10212 147.3
[M+HCOO]- 281.10306 171.1
[M+CH3COO]- 295.11871 189.7
[M+Na-2H]- 257.07953 158.8
[M]+ 236.10431 156.9
[M]- 236.10541 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.