CID 21156053

71839-38-8

Structural Information

Molecular Formula
C15H30O3
SMILES
CCCCCCC(=O)OCC(C)(C)C(C(C)C)O
InChI
InChI=1S/C15H30O3/c1-6-7-8-9-10-13(16)18-11-15(4,5)14(17)12(2)3/h12,14,17H,6-11H2,1-5H3
InChIKey
FFPJUILEAFQDNN-UHFFFAOYSA-N
Compound name
(3-hydroxy-2,2,4-trimethylpentyl) heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.226756 168.2
[M+Na]+ 281.208698 171.5
[M-H]- 257.212204 166.0
[M+NH4]+ 276.253303 184.6
[M+K]+ 297.182638 170.7
[M+H-H2O]+ 241.216740 163.1
[M+HCOO]- 303.217681 184.0
[M+CH3COO]- 317.233331 198.8
[M+Na-2H]- 279.194146 167.2
[M]+ 258.21893142 172.2
[M]- 258.22002858 172.2
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.