CID 100986

3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C18H36O2
SMILES
CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3
InChIKey
UIVPNOBLHXUKDX-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25770
Patents

284.27155 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.27883 175.8
[M+Na]+ 307.26077 179.1
[M-H]- 283.26427 175.1
[M+NH4]+ 302.30537 192.4
[M+K]+ 323.23471 178.5
[M+H-H2O]+ 267.26881 171.2
[M+HCOO]- 329.26975 190.6
[M+CH3COO]- 343.28540 207.6
[M+Na-2H]- 305.24622 175.0
[M]+ 284.27100 180.9
[M]- 284.27210 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe