CID 4775

4-phenylbutyric acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

C1=CC=C(C=C1)CCCC(=O)O

InChI

InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

InChIKey

OBKXEAXTFZPCHS-UHFFFAOYSA-N

Compound name

4-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1242
References: 57405
Patents: 164.08372 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]+	165.09100	135.2
[M+Na]+	187.07294	147.2
[M+NH4]+	182.11754	143.4
[M+K]+	203.04688	140.9
[M-H]-	163.07644	136.6
[M+Na-2H]-	185.05839	141.7
[M]+	164.08317	137.2
[M]-	164.08427	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe