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

865
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

literature stripe

Patent stripe

patents stripe