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]+ 273.169656 166.9
[M+Na]+ 295.151598 170.2
[M-H]- 271.155104 164.5
[M+NH4]+ 290.196203 182.1
[M+K]+ 311.125538 169.6
[M+H-H2O]+ 255.159640 161.0
[M+HCOO]- 317.160581 184.4
[M+CH3COO]- 331.176231 198.6
[M+Na-2H]- 293.137046 164.4
[M]+ 272.16183142 171.8
[M]- 272.16292858 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

literature stripe

Patent stripe

patents stripe