CID 123979

86879-39-2

Structural Information

Molecular Formula
C12H16O5
SMILES
CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C
InChI
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
WMCQWXZMVIETAO-UHFFFAOYSA-N
Compound name
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

90
References

519
Patents

240.09978 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.107056 152.8
[M+Na]+ 263.088998 160.5
[M-H]- 239.092504 154.8
[M+NH4]+ 258.133603 169.9
[M+K]+ 279.062938 159.5
[M+H-H2O]+ 223.097040 147.9
[M+HCOO]- 285.097981 172.6
[M+CH3COO]- 299.113631 189.3
[M+Na-2H]- 261.074446 152.9
[M]+ 240.09923142 157.1
[M]- 240.10032858 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

literature stripe

Patent stripe

patents stripe