CID 86080306

3-(3-methylfuran-2,5-diyl)-dipropionic acid

Structural Information

Molecular Formula
C11H14O5
SMILES
CC1=C(OC(=C1)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C11H14O5/c1-7-6-8(2-4-10(12)13)16-9(7)3-5-11(14)15/h6H,2-5H2,1H3,(H,12,13)(H,14,15)
InChIKey
LVVGOPQBDMGEIB-UHFFFAOYSA-N
Compound name
3-[5-(2-carboxyethyl)-4-methylfuran-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08412 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.091396 149.0
[M+Na]+ 249.073338 156.2
[M-H]- 225.076844 150.8
[M+NH4]+ 244.117943 166.3
[M+K]+ 265.047278 155.4
[M+H-H2O]+ 209.081380 143.9
[M+HCOO]- 271.082321 169.1
[M+CH3COO]- 285.097971 185.0
[M+Na-2H]- 247.058786 150.2
[M]+ 226.08357142 152.5
[M]- 226.08466858 152.5
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.