CID 120153

2,6-dimethyloct-7-yne-2,6-diol

Structural Information

Molecular Formula
C10H18O2
SMILES
CC(C)(CCCC(C)(C#C)O)O
InChI
InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h1,11-12H,6-8H2,2-4H3
InChIKey
JJRIKWAHJMMDSF-UHFFFAOYSA-N
Compound name
2,6-dimethyloct-7-yne-2,6-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

170.13068 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 144.2
[M+Na]+ 193.119898 152.1
[M-H]- 169.123404 141.6
[M+NH4]+ 188.164503 161.5
[M+K]+ 209.093838 150.2
[M+H-H2O]+ 153.127940 134.8
[M+HCOO]- 215.128881 156.2
[M+CH3COO]- 229.144531 185.6
[M+Na-2H]- 191.105346 148.6
[M]+ 170.13013142 139.2
[M]- 170.13122858 139.2
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