CID 101929483

5-butyl-2-furandecanoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCC1=CC=C(O1)CCCCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-11-16-14-15-17(21-16)12-9-7-5-4-6-8-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)
InChIKey
BHTVPEDIMFBQBB-UHFFFAOYSA-N
Compound name
10-(5-butylfuran-2-yl)decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 177.5
[M+Na]+ 317.20870 181.4
[M-H]- 293.21220 178.9
[M+NH4]+ 312.25330 192.7
[M+K]+ 333.18264 178.7
[M+H-H2O]+ 277.21674 170.8
[M+HCOO]- 339.21768 197.1
[M+CH3COO]- 353.23333 202.9
[M+Na-2H]- 315.19415 177.0
[M]+ 294.21893 183.4
[M]- 294.22003 183.4
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

No patent data available for this compound.