CID 3936218

26114-12-5

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)

InChIKey

CNMLOXDIFVZRNO-UHFFFAOYSA-N

Compound name

2-(4-propylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 178.09938 Da
Monoisotopic Mass: 2.8
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]+	179.10666	138.6
[M+Na]+	201.08860	145.7
[M-H]-	177.09210	140.9
[M+NH4]+	196.13320	158.2
[M+K]+	217.06254	143.3
[M+H-H2O]+	161.09664	133.1
[M+HCOO]-	223.09758	160.7
[M+CH3COO]-	237.11323	179.8
[M+Na-2H]-	199.07405	143.3
[M]+	178.09883	139.3
[M]-	178.09993	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe