CID 8045

Di(2-hexyloxyethyl) adipate

Structural Information

Molecular Formula
C22H42O6
SMILES
CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC
InChI
InChI=1S/C22H42O6/c1-3-5-7-11-15-25-17-19-27-21(23)13-9-10-14-22(24)28-20-18-26-16-12-8-6-4-2/h3-20H2,1-2H3
InChIKey
BUOCZPSVAWQIOT-UHFFFAOYSA-N
Compound name
bis(2-hexoxyethyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

402.29813 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30541 206.2
[M+Na]+ 425.28735 206.7
[M-H]- 401.29085 200.8
[M+NH4]+ 420.33195 214.0
[M+K]+ 441.26129 205.2
[M+H-H2O]+ 385.29539 198.0
[M+HCOO]- 447.29633 221.6
[M+CH3COO]- 461.31198 225.0
[M+Na-2H]- 423.27280 202.7
[M]+ 402.29758 212.0
[M]- 402.29868 212.0
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