CID 148780

Mono(2-ethyl-5-oxohexyl) adipate

Structural Information

Molecular Formula
C14H24O5
SMILES
CCC(CCC(=O)C)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C14H24O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h12H,3-10H2,1-2H3,(H,16,17)
InChIKey
XLMWFRRVVDGMRV-UHFFFAOYSA-N
Compound name
6-(2-ethyl-5-oxohexoxy)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

272.16238 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.16966 166.9
[M+Na]+ 295.15160 170.2
[M-H]- 271.15510 164.5
[M+NH4]+ 290.19620 182.1
[M+K]+ 311.12554 169.6
[M+H-H2O]+ 255.15964 161.0
[M+HCOO]- 317.16058 184.4
[M+CH3COO]- 331.17623 198.6
[M+Na-2H]- 293.13705 164.4
[M]+ 272.16183 171.8
[M]- 272.16293 171.8
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.