CID 8831

Diisobutyl adipate

Structural Information

Molecular Formula
C14H26O4
SMILES
CC(C)COC(=O)CCCCC(=O)OCC(C)C
InChI
InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKey
RDOFJDLLWVCMRU-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

26897
Patents

258.1831 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.190376 165.6
[M+Na]+ 281.172318 169.3
[M-H]- 257.175824 164.8
[M+NH4]+ 276.216923 182.4
[M+K]+ 297.146258 169.7
[M+H-H2O]+ 241.180360 159.7
[M+HCOO]- 303.181301 184.2
[M+CH3COO]- 317.196951 199.4
[M+Na-2H]- 279.157766 163.6
[M]+ 258.18255142 171.7
[M]- 258.18364858 171.7
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