CID 9812829

3,7-dimethyloct-1-yn-3-ol

Structural Information

Molecular Formula
C10H18O
SMILES
CC(C)CCCC(C)(C#C)O
InChI
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h1,9,11H,6-8H2,2-4H3
InChIKey
VZPBTNPWFOMXPI-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

246
Patents

154.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.14305 138.1
[M+Na]+ 177.12499 146.1
[M-H]- 153.12849 136.6
[M+NH4]+ 172.16959 156.6
[M+K]+ 193.09893 144.2
[M+H-H2O]+ 137.13303 128.2
[M+HCOO]- 199.13397 151.9
[M+CH3COO]- 213.14962 186.6
[M+Na-2H]- 175.11044 141.5
[M]+ 154.13522 133.4
[M]- 154.13632 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