CID 21526014

Schembl11830873

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

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

InChI

InChI=1S/C13H18O3/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)

InChIKey

FQOBOQQCIMRBID-UHFFFAOYSA-N

Compound name

4-hydroxy-4-(4-propan-2-ylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.1256 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]+	223.132876	151.8
[M+Na]+	245.114818	157.0
[M-H]-	221.118324	152.4
[M+NH4]+	240.159423	168.6
[M+K]+	261.088758	154.8
[M+H-H2O]+	205.122860	146.1
[M+HCOO]-	267.123801	169.9
[M+CH3COO]-	281.139451	187.2
[M+Na-2H]-	243.100266	152.4
[M]+	222.12505142	151.5
[M]-	222.12614858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe