CID 79346

4-pentyn-1-ol

Structural Information

Molecular Formula
C5H8O
SMILES
C#CCCCO
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2
InChIKey
CRWVOXFUXPYTRK-UHFFFAOYSA-N
Compound name
pent-4-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

5133
Patents

84.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 113.9
[M+Na]+ 107.046738 123.7
[M-H]- 83.050244 112.9
[M+NH4]+ 102.091343 134.9
[M+K]+ 123.020678 122.2
[M+H-H2O]+ 67.054780 104.4
[M+HCOO]- 129.055721 131.5
[M+CH3COO]- 143.071371 172.0
[M+Na-2H]- 105.032186 120.7
[M]+ 84.05697142 108.8
[M]- 84.05806858 108.8
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