CID 106789

3,5,5-trimethylhexyl isobutyrate

Structural Information

Molecular Formula
C13H26O2
SMILES
CC(C)C(=O)OCCC(C)CC(C)(C)C
InChI
InChI=1S/C13H26O2/c1-10(2)12(14)15-8-7-11(3)9-13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKey
YQQKBMWPUKVLIF-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

214.19328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 155.0
[M+Na]+ 237.18250 159.7
[M-H]- 213.18600 154.8
[M+NH4]+ 232.22710 174.1
[M+K]+ 253.15644 159.9
[M+H-H2O]+ 197.19054 150.4
[M+HCOO]- 259.19148 172.8
[M+CH3COO]- 273.20713 192.9
[M+Na-2H]- 235.16795 155.6
[M]+ 214.19273 158.7
[M]- 214.19383 158.7
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