CID 5123626

1-(4-ethynylphenyl)ethan-1-one

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

231
Patents

144.05751 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.064786 130.5
[M+Na]+ 167.046728 141.3
[M-H]- 143.050234 133.1
[M+NH4]+ 162.091333 149.8
[M+K]+ 183.020668 137.3
[M+H-H2O]+ 127.054770 119.4
[M+HCOO]- 189.055711 148.5
[M+CH3COO]- 203.071361 184.5
[M+Na-2H]- 165.032176 135.4
[M]+ 144.05696142 125.3
[M]- 144.05805858 125.3
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