CID 66295

3-pentyn-1-ol

Structural Information

Molecular Formula
C5H8O
SMILES
CC#CCCO
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,4-5H2,1H3
InChIKey
IDYNOORNKYEHHO-UHFFFAOYSA-N
Compound name
pent-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1328
Patents

84.05752 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 114.2
[M+Na]+ 107.046738 124.1
[M-H]- 83.050244 113.2
[M+NH4]+ 102.091343 135.3
[M+K]+ 123.020678 122.6
[M+H-H2O]+ 67.054780 104.7
[M+HCOO]- 129.055721 131.9
[M+CH3COO]- 143.071371 171.4
[M+Na-2H]- 105.032186 121.0
[M]+ 84.05697142 109.0
[M]- 84.05806858 109.0
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