CID 107559

1,3-butanediol-1,3-dioctanoate

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCCCCC(=O)OCCC(C)OC(=O)CCCCCCC
InChI
InChI=1S/C20H38O4/c1-4-6-8-10-12-14-19(21)23-17-16-18(3)24-20(22)15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKey
LFESLSYSZQYEIZ-UHFFFAOYSA-N
Compound name
3-octanoyloxybutyl octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2214
Patents

342.277 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 193.3
[M+Na]+ 365.266218 194.7
[M-H]- 341.269724 191.3
[M+NH4]+ 360.310823 206.8
[M+K]+ 381.240158 193.0
[M+H-H2O]+ 325.274260 186.1
[M+HCOO]- 387.275201 210.9
[M+CH3COO]- 401.290851 216.2
[M+Na-2H]- 363.251666 189.3
[M]+ 342.27645142 202.3
[M]- 342.27754858 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe