CID 15261

5-methyloct-3-yne-1,5-diol

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCC(C)(C#CCCO)O
InChI
InChI=1S/C9H16O2/c1-3-6-9(2,11)7-4-5-8-10/h10-11H,3,5-6,8H2,1-2H3
InChIKey
CGVDBRFZECWFMV-UHFFFAOYSA-N
Compound name
5-methyloct-3-yne-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.11504 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 138.1
[M+Na]+ 179.104258 146.3
[M-H]- 155.107764 135.4
[M+NH4]+ 174.148863 156.0
[M+K]+ 195.078198 144.0
[M+H-H2O]+ 139.112300 128.4
[M+HCOO]- 201.113241 151.9
[M+CH3COO]- 215.128891 181.3
[M+Na-2H]- 177.089706 142.5
[M]+ 156.11449142 133.1
[M]- 156.11558858 133.1
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

No patent data available for this compound.