CID 134812136

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

Structural Information

Molecular Formula
C13H18O5
SMILES
CC1=C(OC(=C1C)CCC(=O)O)CCCC(=O)O
InChI
InChI=1S/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
ZRPKUEWUJNRCRJ-UHFFFAOYSA-N
Compound name
4-[5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.11542 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 157.6
[M+Na]+ 277.10464 164.8
[M-H]- 253.10814 159.4
[M+NH4]+ 272.14924 174.0
[M+K]+ 293.07858 163.6
[M+H-H2O]+ 237.11268 152.4
[M+HCOO]- 299.11362 177.0
[M+CH3COO]- 313.12927 192.3
[M+Na-2H]- 275.09009 157.1
[M]+ 254.11487 162.2
[M]- 254.11597 162.2
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.