CID 137601

4-propylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCCC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)

InChIKey

ATZHGRNFEFVDDJ-UHFFFAOYSA-N

Compound name

4-propylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2124
Patents: 164.08372 Da
Monoisotopic Mass: 3.4
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	134.6
[M+Na]+	187.07294	147.1
[M+NH4]+	182.11754	142.9
[M+K]+	203.04688	141.0
[M-H]-	163.07644	136.1
[M+Na-2H]-	185.05839	141.0
[M]+	164.08317	136.7
[M]-	164.08427	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe