CID 116722

Diisobutyl hexahydrophthalate

Structural Information

Molecular Formula
C16H28O4
SMILES
CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C
InChI
InChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3
InChIKey
QUKHPBOCBWDYMW-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

488
Patents

284.19876 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.20604 170.5
[M+Na]+ 307.18798 172.4
[M-H]- 283.19148 172.4
[M+NH4]+ 302.23258 186.0
[M+K]+ 323.16192 172.4
[M+H-H2O]+ 267.19602 164.1
[M+HCOO]- 329.19696 185.7
[M+CH3COO]- 343.21261 203.2
[M+Na-2H]- 305.17343 166.7
[M]+ 284.19821 170.8
[M]- 284.19931 170.8
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