CID 6433569

4-hexen-1-yn-3-one

Structural Information

Molecular Formula
C6H6O
SMILES
C/C=C/C(=O)C#C
InChI
InChI=1S/C6H6O/c1-3-5-6(7)4-2/h2-3,5H,1H3/b5-3+
InChIKey
UCQNRUHGBZEFQY-HWKANZROSA-N
Compound name
(E)-hex-4-en-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

94.04186 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 116.9
[M+Na]+ 117.031078 127.1
[M-H]- 93.034584 117.1
[M+NH4]+ 112.075683 138.1
[M+K]+ 133.005018 125.4
[M+H-H2O]+ 77.039120 107.1
[M+HCOO]- 139.040061 135.0
[M+CH3COO]- 153.055711 175.6
[M+Na-2H]- 115.016526 122.5
[M]+ 94.04131142 111.8
[M]- 94.04240858 111.8
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

No patent data available for this compound.