CID 5123626

1-(4-ethynylphenyl)ethanone

Structural Information

Molecular Formula
C10H8O
SMILES
CC(=O)C1=CC=C(C=C1)C#C
InChI
InChI=1S/C10H8O/c1-3-9-4-6-10(7-5-9)8(2)11/h1,4-7H,2H3
InChIKey
WHFPFLKZXFBCSO-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

223
Patents

144.05751 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06479 129.6
[M+Na]+ 167.04673 142.8
[M+NH4]+ 162.09133 135.0
[M+K]+ 183.02067 133.3
[M-H]- 143.05023 123.9
[M+Na-2H]- 165.03218 134.1
[M]+ 144.05696 129.1
[M]- 144.05806 129.1
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