CID 70032

833-85-2

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)

InChIKey

MCWLCBLXRSXGTF-UHFFFAOYSA-N

Compound name

5-(4-methylphenyl)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 206.0943 Da
Monoisotopic Mass: 2.1
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]+	207.10158	145.0
[M+Na]+	229.08352	151.6
[M-H]-	205.08702	147.2
[M+NH4]+	224.12812	163.2
[M+K]+	245.05746	149.4
[M+H-H2O]+	189.09156	139.2
[M+HCOO]-	251.09250	166.2
[M+CH3COO]-	265.10815	184.9
[M+Na-2H]-	227.06897	148.0
[M]+	206.09375	146.2
[M]-	206.09485	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe