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

165
Patents

272.27155 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.27883 176.8
[M+Na]+ 295.26077 179.1
[M-H]- 271.26427 175.2
[M+NH4]+ 290.30537 193.4
[M+K]+ 311.23471 177.8
[M+H-H2O]+ 255.26881 170.3
[M+HCOO]- 317.26975 195.5
[M+CH3COO]- 331.28540 205.8
[M+Na-2H]- 293.24622 175.4
[M]+ 272.27100 183.9
[M]- 272.27210 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