CID 23105

Diisoamyl adipate

Structural Information

Molecular Formula
C16H30O4
SMILES
CC(C)CCOC(=O)CCCCC(=O)OCCC(C)C
InChI
InChI=1S/C16H30O4/c1-13(2)9-11-19-15(17)7-5-6-8-16(18)20-12-10-14(3)4/h13-14H,5-12H2,1-4H3
InChIKey
HIEOGLNFUKBFCF-UHFFFAOYSA-N
Compound name
bis(3-methylbutyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

415
Patents

286.21442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 172.5
[M+Na]+ 309.20364 178.9
[M+NH4]+ 304.24824 176.9
[M+K]+ 325.17758 174.9
[M-H]- 285.20714 169.3
[M+Na-2H]- 307.18909 171.6
[M]+ 286.21387 172.0
[M]- 286.21497 172.0
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