CID 12392

Ether, diheptyl

Structural Information

Molecular Formula
C14H30O
SMILES
CCCCCCCOCCCCCCC
InChI
InChI=1S/C14H30O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKey
UJEGHEMJVNQWOJ-UHFFFAOYSA-N
Compound name
1-heptoxyheptane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3690
Patents

214.22966 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.236936 158.6
[M+Na]+ 237.218878 162.5
[M-H]- 213.222384 157.4
[M+NH4]+ 232.263483 177.6
[M+K]+ 253.192818 160.7
[M+H-H2O]+ 197.226920 152.7
[M+HCOO]- 259.227861 180.0
[M+CH3COO]- 273.243511 193.5
[M+Na-2H]- 235.204326 161.4
[M]+ 214.22911142 164.4
[M]- 214.23020858 164.4
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