CID 14454686

2-tert-butyl-4-(2-carboxyethyl)-6-methylphenol

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CC1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O

InChI

InChI=1S/C14H20O3/c1-9-7-10(5-6-12(15)16)8-11(13(9)17)14(2,3)4/h7-8,17H,5-6H2,1-4H3,(H,15,16)

InChIKey

FLZYQMOKBVFXJS-UHFFFAOYSA-N

Compound name

3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12858
Patents: 236.14125 Da
Monoisotopic Mass: 3.4
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]+	237.148526	154.2
[M+Na]+	259.130468	161.9
[M-H]-	235.133974	155.7
[M+NH4]+	254.175073	171.5
[M+K]+	275.104408	159.1
[M+H-H2O]+	219.138510	149.4
[M+HCOO]-	281.139451	172.4
[M+CH3COO]-	295.155101	190.6
[M+Na-2H]-	257.115916	156.4
[M]+	236.14070142	155.9
[M]-	236.14179858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe