CID 21156093

72939-68-5

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCC(=O)OCCC(C)CC(C)(C)C
InChI
InChI=1S/C13H26O2/c1-6-7-12(14)15-9-8-11(2)10-13(3,4)5/h11H,6-10H2,1-5H3
InChIKey
HUSIKNOPTGNAOC-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.19328 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 155.6
[M+Na]+ 237.18250 160.6
[M-H]- 213.18600 155.4
[M+NH4]+ 232.22710 174.8
[M+K]+ 253.15644 160.2
[M+H-H2O]+ 197.19054 150.9
[M+HCOO]- 259.19148 174.5
[M+CH3COO]- 273.20713 192.0
[M+Na-2H]- 235.16795 157.4
[M]+ 214.19273 160.0
[M]- 214.19383 160.0
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

No patent data available for this compound.