CID 108506

3,6-dimethyloctan-3-yl acetate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCC(C)CCC(C)(CC)OC(=O)C
InChI
InChI=1S/C12H24O2/c1-6-10(3)8-9-12(5,7-2)14-11(4)13/h10H,6-9H2,1-5H3
InChIKey
JFKHPWLOPZASHC-UHFFFAOYSA-N
Compound name
3,6-dimethyloctan-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

100
Patents

200.17763 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 150.7
[M+Na]+ 223.166848 156.0
[M-H]- 199.170354 150.6
[M+NH4]+ 218.211453 170.4
[M+K]+ 239.140788 155.9
[M+H-H2O]+ 183.174890 146.1
[M+HCOO]- 245.175831 169.9
[M+CH3COO]- 259.191481 189.7
[M+Na-2H]- 221.152296 153.0
[M]+ 200.17708142 154.8
[M]- 200.17817858 154.8
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