CID 137635

5-hexyn-2-one

Structural Information

Molecular Formula
C6H8O
SMILES
CC(=O)CCC#C
InChI
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h1H,4-5H2,2H3
InChIKey
MQVQPQJPNZJTAY-UHFFFAOYSA-N
Compound name
hex-5-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

96.05752 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 116.9
[M+Na]+ 119.04674 126.8
[M-H]- 95.050244 117.1
[M+NH4]+ 114.09134 138.0
[M+K]+ 135.02068 125.6
[M+H-H2O]+ 79.054780 107.0
[M+HCOO]- 141.05572 134.9
[M+CH3COO]- 155.07137 177.1
[M+Na-2H]- 117.03219 122.6
[M]+ 96.056971 112.6
[M]- 96.058069 112.6
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