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

90
Patents

144.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.122316 132.2
[M+Na]+ 167.104258 139.3
[M-H]- 143.107764 132.7
[M+NH4]+ 162.148863 154.2
[M+K]+ 183.078198 139.8
[M+H-H2O]+ 127.112300 128.3
[M+HCOO]- 189.113241 153.6
[M+CH3COO]- 203.128891 176.8
[M+Na-2H]- 165.089706 137.9
[M]+ 144.11449142 135.4
[M]- 144.11558858 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