CID 54886431

1179291-42-9

Structural Information

Molecular Formula
C13H16O4
SMILES
CCC(CC)(C1=CC2=C(C=C1)OCO2)C(=O)O
InChI
InChI=1S/C13H16O4/c1-3-13(4-2,12(14)15)9-5-6-10-11(7-9)17-8-16-10/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKey
ARUIOJWSDMKCSM-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-2-ethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.10486 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 151.2
[M+Na]+ 259.09408 161.4
[M+NH4]+ 254.13868 158.2
[M+K]+ 275.06802 159.6
[M-H]- 235.09758 153.5
[M+Na-2H]- 257.07953 153.5
[M]+ 236.10431 153.2
[M]- 236.10541 153.2
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.