CID 101052

Ethyl 2,2-dimethyloctanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCCC(C)(C)C(=O)OCC
InChI
InChI=1S/C12H24O2/c1-5-7-8-9-10-12(3,4)11(13)14-6-2/h5-10H2,1-4H3
InChIKey
SDPOPABRGIAPNC-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

200.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 151.1
[M+Na]+ 223.166848 156.5
[M-H]- 199.170354 150.8
[M+NH4]+ 218.211453 170.8
[M+K]+ 239.140788 156.0
[M+H-H2O]+ 183.174890 146.4
[M+HCOO]- 245.175831 171.2
[M+CH3COO]- 259.191481 188.9
[M+Na-2H]- 221.152296 154.6
[M]+ 200.17708142 155.8
[M]- 200.17817858 155.8
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