CID 134812132

3,4-dimethyl-5-carboxymethyl-2-furanpropanoic acid

Structural Information

Molecular Formula
C11H14O5
SMILES
CC1=C(OC(=C1C)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
QFWCXMQJOBYESS-UHFFFAOYSA-N
Compound name
3-[5-(carboxymethyl)-3,4-dimethylfuran-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 148.1
[M+Na]+ 249.07334 156.1
[M-H]- 225.07684 150.3
[M+NH4]+ 244.11794 165.7
[M+K]+ 265.04728 155.4
[M+H-H2O]+ 209.08138 143.3
[M+HCOO]- 271.08232 168.1
[M+CH3COO]- 285.09797 186.3
[M+Na-2H]- 247.05879 148.7
[M]+ 226.08357 151.9
[M]- 226.08467 151.9
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.