CID 3016985

2,2-bis(hydroxymethyl)butyl octanoate

Structural Information

Molecular Formula
C14H28O4
SMILES
CCCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C14H28O4/c1-3-5-6-7-8-9-13(17)18-12-14(4-2,10-15)11-16/h15-16H,3-12H2,1-2H3
InChIKey
VTXXMYYOSSNAFD-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

915
Patents

260.19876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.20604 165.2
[M+Na]+ 283.18798 171.6
[M+NH4]+ 278.23258 169.6
[M+K]+ 299.16192 167.5
[M-H]- 259.19148 161.3
[M+Na-2H]- 281.17343 164.7
[M]+ 260.19821 164.6
[M]- 260.19931 164.6
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

patents stripe