CID 20342

4337-65-9

Structural Information

Molecular Formula
C14H26O4
SMILES
CCCCC(CC)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
InChIKey
MBGYSHXGENGTBP-UHFFFAOYSA-N
Compound name
6-(2-ethylhexoxy)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

2336
Patents

258.1831 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.19038 166.2
[M+Na]+ 281.17232 169.5
[M-H]- 257.17582 163.8
[M+NH4]+ 276.21692 182.2
[M+K]+ 297.14626 168.4
[M+H-H2O]+ 241.18036 160.2
[M+HCOO]- 303.18130 184.2
[M+CH3COO]- 317.19695 196.6
[M+Na-2H]- 279.15777 164.7
[M]+ 258.18255 171.0
[M]- 258.18365 171.0
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