CID 90956

3-methyl-1-octyn-3-ol

Structural Information

Molecular Formula
C9H16O
SMILES
CCCCCC(C)(C#C)O
InChI
InChI=1S/C9H16O/c1-4-6-7-8-9(3,10)5-2/h2,10H,4,6-8H2,1,3H3
InChIKey
ZBDMJPAJZFSKPR-UHFFFAOYSA-N
Compound name
3-methyloct-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

166
Patents

140.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 131.1
[M+Na]+ 163.10934 140.9
[M+NH4]+ 158.15394 135.3
[M+K]+ 179.08328 132.7
[M-H]- 139.11284 122.3
[M+Na-2H]- 161.09479 132.0
[M]+ 140.11957 129.1
[M]- 140.12067 129.1
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

patents stripe