CID 141344

3-pentyn-2-ol

Structural Information

Molecular Formula
C5H8O
SMILES
CC#CC(C)O
InChI
InChI=1S/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3
InChIKey
HJFRLXPEVRXBQZ-UHFFFAOYSA-N
Compound name
pent-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

912
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 115.5
[M+Na]+ 107.04674 125.1
[M-H]- 83.050244 114.5
[M+NH4]+ 102.09134 136.5
[M+K]+ 123.02068 124.0
[M+H-H2O]+ 67.054780 106.0
[M+HCOO]- 129.05572 132.2
[M+CH3COO]- 143.07137 172.1
[M+Na-2H]- 105.03219 121.0
[M]+ 84.056971 109.6
[M]- 84.058069 109.6
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