CID 122163288

Ethyl 2,2-dimethyl-6-oxoheptanoate

Structural Information

Molecular Formula
C11H20O3
SMILES
CCOC(=O)C(C)(C)CCCC(=O)C
InChI
InChI=1S/C11H20O3/c1-5-14-10(13)11(3,4)8-6-7-9(2)12/h5-8H2,1-4H3
InChIKey
FPBRSWXMVOLWOS-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethyl-6-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.14125 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.14853 147.3
[M+Na]+ 223.13047 153.2
[M-H]- 199.13397 147.3
[M+NH4]+ 218.17507 166.8
[M+K]+ 239.10441 153.3
[M+H-H2O]+ 183.13851 142.8
[M+HCOO]- 245.13945 167.2
[M+CH3COO]- 259.15510 187.7
[M+Na-2H]- 221.11592 150.3
[M]+ 200.14070 151.8
[M]- 200.14180 151.8
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

No patent data available for this compound.