CID 123115

3-phenyl-2-propyn-1-ol

Structural Information

Molecular Formula
C9H8O
SMILES
C1=CC=C(C=C1)C#CCO
InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
InChIKey
NITUNGCLDSFVDL-UHFFFAOYSA-N
Compound name
3-phenylprop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

914
Patents

132.05751 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06479 128.7
[M+Na]+ 155.04673 138.8
[M-H]- 131.05023 129.8
[M+NH4]+ 150.09133 147.8
[M+K]+ 171.02067 134.4
[M+H-H2O]+ 115.05477 117.7
[M+HCOO]- 177.05571 146.4
[M+CH3COO]- 191.07136 177.3
[M+Na-2H]- 153.03218 135.4
[M]+ 132.05696 122.2
[M]- 132.05806 122.2
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