CID 41519

55683-10-8

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-8-7-9(2)11(4)12(10(8)3)5-6-13(14)15/h7H,5-6H2,1-4H3,(H,14,15)

InChIKey

NRZIBHXUIOUVDC-UHFFFAOYSA-N

Compound name

3-(2,3,5,6-tetramethylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.13068 Da
Monoisotopic Mass: 3.1
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]+	207.13796	144.9
[M+Na]+	229.11990	154.0
[M-H]-	205.12340	148.1
[M+NH4]+	224.16450	164.4
[M+K]+	245.09384	151.4
[M+H-H2O]+	189.12794	139.9
[M+HCOO]-	251.12888	166.4
[M+CH3COO]-	265.14453	189.5
[M+Na-2H]-	227.10535	146.7
[M]+	206.13013	147.6
[M]-	206.13123	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe