CID 126587412

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

Structural Information

Molecular Formula
C12H16O5
SMILES
CC1=C(OC(=C1C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C12H16O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
KRGCZCCLCZHGNO-UHFFFAOYSA-N
Compound name
3-[5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.09978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 152.8
[M+Na]+ 263.08900 160.5
[M-H]- 239.09250 154.8
[M+NH4]+ 258.13360 169.9
[M+K]+ 279.06294 159.5
[M+H-H2O]+ 223.09704 147.9
[M+HCOO]- 285.09798 172.6
[M+CH3COO]- 299.11363 189.3
[M+Na-2H]- 261.07445 152.9
[M]+ 240.09923 157.1
[M]- 240.10033 157.1
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

patents stripe