CID 8837

Bis(2-butoxyethyl) adipate

Structural Information

Molecular Formula
C18H34O6
SMILES
CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC
InChI
InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3
InChIKey
IHTSDBYPAZEUOP-UHFFFAOYSA-N
Compound name
bis(2-butoxyethyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

2778
Patents

346.23553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.242806 188.3
[M+Na]+ 369.224748 190.5
[M-H]- 345.228254 186.4
[M+NH4]+ 364.269353 198.9
[M+K]+ 385.198688 189.9
[M+H-H2O]+ 329.232790 180.8
[M+HCOO]- 391.233731 208.0
[M+CH3COO]- 405.249381 213.4
[M+Na-2H]- 367.210196 186.9
[M]+ 346.23498142 200.0
[M]- 346.23607858 200.0
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