CID 57210346

Adipic acid, butyl hexyl ester

Structural Information

Molecular Formula
C16H30O4
SMILES
CCCCCCOC(=O)CCCCC(=O)OCCCC
InChI
InChI=1S/C16H30O4/c1-3-5-7-10-14-20-16(18)12-9-8-11-15(17)19-13-6-4-2/h3-14H2,1-2H3
InChIKey
VBBIETWDESLLEQ-UHFFFAOYSA-N
Compound name
1-O-butyl 6-O-hexyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

286.21442 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 174.7
[M+Na]+ 309.20364 177.9
[M-H]- 285.20714 173.3
[M+NH4]+ 304.24824 190.5
[M+K]+ 325.17758 176.8
[M+H-H2O]+ 269.21168 168.1
[M+HCOO]- 331.21262 194.6
[M+CH3COO]- 345.22827 203.6
[M+Na-2H]- 307.18909 174.0
[M]+ 286.21387 182.8
[M]- 286.21497 182.8
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