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]+ 227.09140 149.0
[M+Na]+ 249.07334 156.2
[M-H]- 225.07684 150.8
[M+NH4]+ 244.11794 166.3
[M+K]+ 265.04728 155.4
[M+H-H2O]+ 209.08138 143.9
[M+HCOO]- 271.08232 169.1
[M+CH3COO]- 285.09797 185.0
[M+Na-2H]- 247.05879 150.2
[M]+ 226.08357 152.5
[M]- 226.08467 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.