CID 84291

Methyl 2,2-dimethyloctanoate

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCCCC(C)(C)C(=O)OC
InChI
InChI=1S/C11H22O2/c1-5-6-7-8-9-11(2,3)10(12)13-4/h5-9H2,1-4H3
InChIKey
BAKOMPNQDRRCQN-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

186.16199 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 146.4
[M+Na]+ 209.151208 152.3
[M-H]- 185.154714 146.3
[M+NH4]+ 204.195813 166.7
[M+K]+ 225.125148 152.0
[M+H-H2O]+ 169.159250 141.9
[M+HCOO]- 231.160191 166.8
[M+CH3COO]- 245.175841 185.8
[M+Na-2H]- 207.136656 150.4
[M]+ 186.16144142 150.7
[M]- 186.16253858 150.7
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