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]+ 227.091396 148.1
[M+Na]+ 249.073338 156.1
[M-H]- 225.076844 150.3
[M+NH4]+ 244.117943 165.7
[M+K]+ 265.047278 155.4
[M+H-H2O]+ 209.081380 143.3
[M+HCOO]- 271.082321 168.1
[M+CH3COO]- 285.097971 186.3
[M+Na-2H]- 247.058786 148.7
[M]+ 226.08357142 151.9
[M]- 226.08466858 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.