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]+ 237.112136 152.2
[M+Na]+ 259.094078 159.1
[M-H]- 235.097584 156.5
[M+NH4]+ 254.138683 169.5
[M+K]+ 275.068018 159.2
[M+H-H2O]+ 219.102120 147.6
[M+HCOO]- 281.103061 169.7
[M+CH3COO]- 295.118711 188.5
[M+Na-2H]- 257.079526 158.5
[M]+ 236.10431142 155.4
[M]- 236.10540858 155.4
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.