CID 10867702

3,3-bis(methoxymethyl)-2,6-dimethylheptane

Structural Information

Molecular Formula
C13H28O2
SMILES
CC(C)CCC(COC)(COC)C(C)C
InChI
InChI=1S/C13H28O2/c1-11(2)7-8-13(9-14-5,10-15-6)12(3)4/h11-12H,7-10H2,1-6H3
InChIKey
BHPDSAAGSUWVMP-UHFFFAOYSA-N
Compound name
3,3-bis(methoxymethyl)-2,6-dimethylheptane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4165
Patents

216.20892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.216196 157.1
[M+Na]+ 239.198138 161.5
[M-H]- 215.201644 156.7
[M+NH4]+ 234.242743 176.1
[M+K]+ 255.172078 161.8
[M+H-H2O]+ 199.206180 152.1
[M+HCOO]- 261.207121 175.6
[M+CH3COO]- 275.222771 194.3
[M+Na-2H]- 237.183586 158.7
[M]+ 216.20837142 162.3
[M]- 216.20946858 162.3
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