CID 3757207

Methyl 3,3-dimethylpentanoate

Structural Information

Molecular Formula
C8H16O2
SMILES
CCC(C)(C)CC(=O)OC
InChI
InChI=1S/C8H16O2/c1-5-8(2,3)6-7(9)10-4/h5-6H2,1-4H3
InChIKey
IPCWFHVHMBOKPA-UHFFFAOYSA-N
Compound name
methyl 3,3-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

144.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 132.2
[M+Na]+ 167.10426 139.3
[M-H]- 143.10776 132.7
[M+NH4]+ 162.14886 154.2
[M+K]+ 183.07820 139.8
[M+H-H2O]+ 127.11230 128.3
[M+HCOO]- 189.11324 153.6
[M+CH3COO]- 203.12889 176.8
[M+Na-2H]- 165.08971 137.9
[M]+ 144.11449 135.4
[M]- 144.11559 135.4
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