CID 3085861

3,6-dimethyl-oct-3-yl butyrate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCC(=O)O[C@](C)(CC)CC[C@H](C)CC
InChI
InChI=1S/C14H28O2/c1-6-9-13(15)16-14(5,8-3)11-10-12(4)7-2/h12H,6-11H2,1-5H3/t12-,14-/m1/s1
InChIKey
SATZGCHQVUBWGY-TZMCWYRMSA-N
Compound name
[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.21620 160.2
[M+Na]+ 251.19814 164.6
[M-H]- 227.20164 159.6
[M+NH4]+ 246.24274 178.7
[M+K]+ 267.17208 163.9
[M+H-H2O]+ 211.20618 155.2
[M+HCOO]- 273.20712 178.6
[M+CH3COO]- 287.22277 195.7
[M+Na-2H]- 249.18359 161.3
[M]+ 228.20837 165.0
[M]- 228.20947 165.0
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.