CID 12540160

3-(2-methylphenyl)butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC1=CC=CC=C1C(C)CC(=O)O

InChI

InChI=1S/C11H14O2/c1-8-5-3-4-6-10(8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13)

InChIKey

KDNXCJOQOJLCNJ-UHFFFAOYSA-N

Compound name

3-(2-methylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 178.09938 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]+	179.10666	139.2
[M+Na]+	201.08860	151.1
[M+NH4]+	196.13320	147.2
[M+K]+	217.06254	145.6
[M-H]-	177.09210	140.5
[M+Na-2H]-	199.07405	145.0
[M]+	178.09883	141.1
[M]-	178.09993	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe