CID 162480

Diethylene glycol, bis(caproate)

Structural Information

Molecular Formula
C16H30O5
SMILES
CCCCCC(=O)OCCOCCOC(=O)CCCCC
InChI
InChI=1S/C16H30O5/c1-3-5-7-9-15(17)20-13-11-19-12-14-21-16(18)10-8-6-4-2/h3-14H2,1-2H3
InChIKey
XSTGQVSZAOQMPN-UHFFFAOYSA-N
Compound name
2-(2-hexanoyloxyethoxy)ethyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

302.20932 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21660 177.1
[M+Na]+ 325.19854 180.2
[M-H]- 301.20204 175.6
[M+NH4]+ 320.24314 192.1
[M+K]+ 341.17248 179.6
[M+H-H2O]+ 285.20658 170.2
[M+HCOO]- 347.20752 197.2
[M+CH3COO]- 361.22317 205.5
[M+Na-2H]- 323.18399 176.5
[M]+ 302.20877 186.6
[M]- 302.20987 186.6
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