CID 73927

1505-50-6

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CC1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

InChIKey

LDYGRLNSOKABMM-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 996
Patents: 164.08372 Da
Monoisotopic Mass: 2.2
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	133.9
[M+Na]+	187.07294	141.4
[M-H]-	163.07644	136.4
[M+NH4]+	182.11754	154.0
[M+K]+	203.04688	139.3
[M+H-H2O]+	147.08098	128.6
[M+HCOO]-	209.08192	156.3
[M+CH3COO]-	223.09757	176.8
[M+Na-2H]-	185.05839	139.2
[M]+	164.08317	134.2
[M]-	164.08427	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe