CID 15412866

1-phenylbut-3-yn-2-one

Structural Information

Molecular Formula
C10H8O
SMILES
C#CC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C10H8O/c1-2-10(11)8-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey
WUZGMAXWGIRPRC-UHFFFAOYSA-N
Compound name
1-phenylbut-3-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

144.05751 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06479 131.5
[M+Na]+ 167.04673 141.5
[M-H]- 143.05023 133.7
[M+NH4]+ 162.09133 150.5
[M+K]+ 183.02067 137.4
[M+H-H2O]+ 127.05477 120.1
[M+HCOO]- 189.05571 149.5
[M+CH3COO]- 203.07136 183.6
[M+Na-2H]- 165.03218 137.0
[M]+ 144.05696 125.9
[M]- 144.05806 125.9
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