CID 8836

Bis[2-(2-butoxyethoxy)ethyl] adipate

Structural Information

Molecular Formula
C22H42O8
SMILES
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
InChI
InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3
InChIKey
SCABKEBYDRTODC-UHFFFAOYSA-N
Compound name
bis[2-(2-butoxyethoxy)ethyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4113
Patents

434.28796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.29524 216.3
[M+Na]+ 457.27718 222.2
[M-H]- 433.28068 208.3
[M+NH4]+ 452.32178 221.6
[M+K]+ 473.25112 217.1
[M+H-H2O]+ 417.28522 219.2
[M+HCOO]- 479.28616 227.7
[M+CH3COO]- 493.30181 228.8
[M+Na-2H]- 455.26263 205.0
[M]+ 434.28741 218.2
[M]- 434.28851 218.2
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