CID 102442

2-methylbut-3-yn-1-ol

Structural Information

Molecular Formula
C5H8O
SMILES
CC(CO)C#C
InChI
InChI=1S/C5H8O/c1-3-5(2)4-6/h1,5-6H,4H2,2H3
InChIKey
QDLPJHIEFRSZJK-UHFFFAOYSA-N
Compound name
2-methylbut-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

605
Patents

84.05752 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 115.2
[M+Na]+ 107.04674 124.7
[M-H]- 83.050244 114.2
[M+NH4]+ 102.09134 136.1
[M+K]+ 123.02068 123.6
[M+H-H2O]+ 67.054780 105.6
[M+HCOO]- 129.05572 131.8
[M+CH3COO]- 143.07137 172.8
[M+Na-2H]- 105.03219 120.7
[M]+ 84.056971 109.4
[M]- 84.058069 109.4
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