CID 106527

68084-00-4

Structural Information

Molecular Formula
C14H18O4
SMILES
COC(=O)CCC1(OCCO1)CC2=CC=CC=C2
InChI
InChI=1S/C14H18O4/c1-16-13(15)7-8-14(17-9-10-18-14)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKey
BQGGHVZNRMUBRQ-UHFFFAOYSA-N
Compound name
methyl 3-(2-benzyl-1,3-dioxolan-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 156.8
[M+Na]+ 273.109728 162.3
[M-H]- 249.113234 164.1
[M+NH4]+ 268.154333 174.5
[M+K]+ 289.083668 163.2
[M+H-H2O]+ 233.117770 150.8
[M+HCOO]- 295.118711 177.3
[M+CH3COO]- 309.134361 189.8
[M+Na-2H]- 271.095176 162.1
[M]+ 250.11996142 159.7
[M]- 250.12105858 159.7
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.