CID 69475

Phenylpropiolic acid

Structural Information

Molecular Formula
C9H6O2
SMILES
C1=CC=C(C=C1)C#CC(=O)O
InChI
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
InChIKey
XNERWVPQCYSMLC-UHFFFAOYSA-N
Compound name
3-phenylprop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

2155
Patents

146.03677 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.04405 132.4
[M+Na]+ 169.02599 142.5
[M-H]- 145.02949 133.6
[M+NH4]+ 164.07059 150.8
[M+K]+ 184.99993 138.4
[M+H-H2O]+ 129.03403 121.3
[M+HCOO]- 191.03497 149.6
[M+CH3COO]- 205.05062 179.0
[M+Na-2H]- 167.01144 137.7
[M]+ 146.03622 125.9
[M]- 146.03732 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