CID 134812131

9-(3,5-dimethylfuran-2-yl)-nonanoic acid

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1=CC(=C(O1)CCCCCCCCC(=O)O)C
InChI
InChI=1S/C15H24O3/c1-12-11-13(2)18-14(12)9-7-5-3-4-6-8-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)
InChIKey
ZGIVGCXIXDJGBC-UHFFFAOYSA-N
Compound name
9-(3,5-dimethylfuran-2-yl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.17255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 162.8
[M+Na]+ 275.16177 169.0
[M-H]- 251.16527 165.2
[M+NH4]+ 270.20637 180.1
[M+K]+ 291.13571 167.1
[M+H-H2O]+ 235.16981 157.0
[M+HCOO]- 297.17075 183.5
[M+CH3COO]- 311.18640 195.1
[M+Na-2H]- 273.14722 163.4
[M]+ 252.17200 168.0
[M]- 252.17310 168.0
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.