CID 70202540

2-(1,3-dioxaindan-5-yl)butanoic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
CCC(C1=CC2=C(C=C1)OCO2)C(=O)O
InChI
InChI=1S/C11H12O4/c1-2-8(11(12)13)7-3-4-9-10(5-7)15-6-14-9/h3-5,8H,2,6H2,1H3,(H,12,13)
InChIKey
VCLXXZTVOXTYIL-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

208.07356 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 143.8
[M+Na]+ 231.06278 150.9
[M-H]- 207.06628 148.2
[M+NH4]+ 226.10738 162.0
[M+K]+ 247.03672 151.4
[M+H-H2O]+ 191.07082 138.9
[M+HCOO]- 253.07176 162.5
[M+CH3COO]- 267.08741 183.0
[M+Na-2H]- 229.04823 148.9
[M]+ 208.07301 146.1
[M]- 208.07411 146.1
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

patents stripe