CID 174244

1-octyn-3-ol, 3,6-dimethyl-

Structural Information

Molecular Formula
C10H18O
SMILES
CCC(C)CCC(C)(C#C)O
InChI
InChI=1S/C10H18O/c1-5-9(3)7-8-10(4,11)6-2/h2,9,11H,5,7-8H2,1,3-4H3
InChIKey
RCNQUZFTDSPUSO-UHFFFAOYSA-N
Compound name
3,6-dimethyloct-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

154.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.143046 138.1
[M+Na]+ 177.124988 146.1
[M-H]- 153.128494 136.6
[M+NH4]+ 172.169593 156.6
[M+K]+ 193.098928 144.2
[M+H-H2O]+ 137.133030 128.2
[M+HCOO]- 199.133971 151.9
[M+CH3COO]- 213.149621 186.6
[M+Na-2H]- 175.110436 141.5
[M]+ 154.13522142 133.4
[M]- 154.13631858 133.4
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