CID 137151

3-hexyn-2-one

Structural Information

Molecular Formula
C6H8O
SMILES
CCC#CC(=O)C
InChI
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3
InChIKey
LTAPKZGQTMVYMX-UHFFFAOYSA-N
Compound name
hex-3-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

142
Patents

96.05752 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 117.5
[M+Na]+ 119.04674 127.5
[M-H]- 95.050244 117.7
[M+NH4]+ 114.09134 138.8
[M+K]+ 135.02068 126.4
[M+H-H2O]+ 79.054780 107.7
[M+HCOO]- 141.05572 135.5
[M+CH3COO]- 155.07137 175.9
[M+Na-2H]- 117.03219 123.1
[M]+ 96.056971 113.0
[M]- 96.058069 113.0
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