CID 75740

2579-22-8

Structural Information

Molecular Formula
C9H6O
SMILES
C1=CC=C(C=C1)C#CC=O
InChI
InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
InChIKey
IDASOVSVRKONFS-UHFFFAOYSA-N
Compound name
3-phenylprop-2-ynal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

861
Patents

130.04187 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.04915 126.9
[M+Na]+ 153.03109 137.7
[M-H]- 129.03459 129.2
[M+NH4]+ 148.07569 146.6
[M+K]+ 169.00503 133.5
[M+H-H2O]+ 113.03913 115.7
[M+HCOO]- 175.04007 146.2
[M+CH3COO]- 189.05572 178.9
[M+Na-2H]- 151.01654 134.0
[M]+ 130.04132 121.5
[M]- 130.04242 121.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.