CID 89612

3,3'-[methylenebis(oxymethylene)]bisheptane

Structural Information

Molecular Formula
C17H36O2
SMILES
CCCCC(CC)COCOCC(CC)CCCC
InChI
InChI=1S/C17H36O2/c1-5-9-11-16(7-3)13-18-15-19-14-17(8-4)12-10-6-2/h16-17H,5-15H2,1-4H3
InChIKey
QPIWJVQXEMCELO-UHFFFAOYSA-N
Compound name
3-(2-ethylhexoxymethoxymethyl)heptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

272.27155 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.278826 176.8
[M+Na]+ 295.260768 179.1
[M-H]- 271.264274 175.2
[M+NH4]+ 290.305373 193.4
[M+K]+ 311.234708 177.8
[M+H-H2O]+ 255.268810 170.3
[M+HCOO]- 317.269751 195.5
[M+CH3COO]- 331.285401 205.8
[M+Na-2H]- 293.246216 175.4
[M]+ 272.27100142 183.9
[M]- 272.27209858 183.9
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