CID 3015266

6-ethyl-3-methyloctane-1,6-diol

Structural Information

Molecular Formula
C11H24O2
SMILES
CCC(CC)(CCC(C)CCO)O
InChI
InChI=1S/C11H24O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h10,12-13H,4-9H2,1-3H3
InChIKey
CVEQHDJQWCRLHJ-UHFFFAOYSA-N
Compound name
6-ethyl-3-methyloctane-1,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

188.17763 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.184906 149.5
[M+Na]+ 211.166848 154.1
[M-H]- 187.170354 146.4
[M+NH4]+ 206.211453 168.2
[M+K]+ 227.140788 152.5
[M+H-H2O]+ 171.174890 145.2
[M+HCOO]- 233.175831 166.6
[M+CH3COO]- 247.191481 182.1
[M+Na-2H]- 209.152296 152.3
[M]+ 188.17708142 150.6
[M]- 188.17817858 150.6
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