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
2
Annotation Hits

0
References

1419
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 167.4
[M+Na]+ 283.18798 170.9
[M-H]- 259.19148 163.7
[M+NH4]+ 278.23258 183.0
[M+K]+ 299.16192 169.0
[M+H-H2O]+ 243.19602 162.1
[M+HCOO]- 305.19696 184.2
[M+CH3COO]- 319.21261 193.5
[M+Na-2H]- 281.17343 168.8
[M]+ 260.19821 171.8
[M]- 260.19931 171.8
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