CID 22023702

Refchem:526405

Structural Information

Molecular Formula
C10H8O2
SMILES
C1=CC=C(C=C1)CC#CC(=O)O
InChI
InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,7H2,(H,11,12)
InChIKey
NLLHCIHZTNNJFJ-UHFFFAOYSA-N
Compound name
4-phenylbut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

160.05243 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.059706 136.5
[M+Na]+ 183.041648 146.1
[M-H]- 159.045154 137.4
[M+NH4]+ 178.086253 154.3
[M+K]+ 199.015588 141.8
[M+H-H2O]+ 143.049690 125.1
[M+HCOO]- 205.050631 153.3
[M+CH3COO]- 219.066281 181.7
[M+Na-2H]- 181.027096 141.3
[M]+ 160.05188142 130.3
[M]- 160.05297858 130.3
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