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

48
Patents

186.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.13288 142.8
[M+Na]+ 209.11482 149.2
[M-H]- 185.11832 143.0
[M+NH4]+ 204.15942 162.9
[M+K]+ 225.08876 149.5
[M+H-H2O]+ 169.12286 138.5
[M+HCOO]- 231.12380 163.0
[M+CH3COO]- 245.13945 184.0
[M+Na-2H]- 207.10027 146.2
[M]+ 186.12505 146.7
[M]- 186.12615 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