CID 454067

8buoco caprylic acid

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCCOC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C13H24O4/c1-2-3-11-17-13(16)10-8-6-4-5-7-9-12(14)15/h2-11H2,1H3,(H,14,15)
InChIKey
JWZCRVPRCUVVHF-UHFFFAOYSA-N
Compound name
9-butoxy-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

244.16747 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 161.3
[M+Na]+ 267.15669 165.3
[M-H]- 243.16019 159.0
[M+NH4]+ 262.20129 177.9
[M+K]+ 283.13063 163.9
[M+H-H2O]+ 227.16473 155.4
[M+HCOO]- 289.16567 180.6
[M+CH3COO]- 303.18132 192.7
[M+Na-2H]- 265.14214 161.6
[M]+ 244.16692 166.3
[M]- 244.16802 166.3
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.