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
1
Annotation Hits

0
References

27
Patents

170.13068 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 144.2
[M+Na]+ 193.11990 152.1
[M-H]- 169.12340 141.6
[M+NH4]+ 188.16450 161.5
[M+K]+ 209.09384 150.2
[M+H-H2O]+ 153.12794 134.8
[M+HCOO]- 215.12888 156.2
[M+CH3COO]- 229.14453 185.6
[M+Na-2H]- 191.10535 148.6
[M]+ 170.13013 139.2
[M]- 170.13123 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