CID 13610450

6-phenylhex-5-ynoic acid

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

C1=CC=C(C=C1)C#CCCCC(=O)O

InChI

InChI=1S/C12H12O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,6,10H2,(H,13,14)

InChIKey

FUHLKHRPVQPCIW-UHFFFAOYSA-N

Compound name

6-phenylhex-5-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.08372 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	189.09100	143.1
[M+Na]+	211.07294	154.7
[M+NH4]+	206.11754	147.3
[M+K]+	227.04688	145.2
[M-H]-	187.07644	136.3
[M+Na-2H]-	209.05839	146.1
[M]+	188.08317	141.9
[M]-	188.08427	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe