CID 14090320

Ethyl 5,5-dimethyl-4-oxohexanoate

Structural Information

Molecular Formula
C10H18O3
SMILES
CCOC(=O)CCC(=O)C(C)(C)C
InChI
InChI=1S/C10H18O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5-7H2,1-4H3
InChIKey
FUCPUODHDLBLAU-UHFFFAOYSA-N
Compound name
ethyl 5,5-dimethyl-4-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

186.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.132876 142.8
[M+Na]+ 209.114818 149.2
[M-H]- 185.118324 143.0
[M+NH4]+ 204.159423 162.9
[M+K]+ 225.088758 149.5
[M+H-H2O]+ 169.122860 138.5
[M+HCOO]- 231.123801 163.0
[M+CH3COO]- 245.139451 184.0
[M+Na-2H]- 207.100266 146.2
[M]+ 186.12505142 146.7
[M]- 186.12614858 146.7
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