CID 47003354

2-(2,5-dimethylfuran-3-yl)propanoic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
CC1=CC(=C(O1)C)C(C)C(=O)O
InChI
InChI=1S/C9H12O3/c1-5-4-8(7(3)12-5)6(2)9(10)11/h4,6H,1-3H3,(H,10,11)
InChIKey
VRBWDWLCLDOQOB-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylfuran-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 135.0
[M+Na]+ 191.06786 145.5
[M+NH4]+ 186.11246 142.3
[M+K]+ 207.04180 143.8
[M-H]- 167.07136 136.2
[M+Na-2H]- 189.05331 138.2
[M]+ 168.07809 136.6
[M]- 168.07919 136.6
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.