CID 70851738

Schembl13183974

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

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

InChI

InChI=1S/C14H20O3/c1-13(2,9-14(3,4)12(16)17)10-5-7-11(15)8-6-10/h5-8,15H,9H2,1-4H3,(H,16,17)

InChIKey

JOZQLCPUPVRDOB-UHFFFAOYSA-N

Compound name

4-(4-hydroxyphenyl)-2,2,4-trimethylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.14125 Da
Monoisotopic Mass: 3.5
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	154.5
[M+Na]+	259.130468	160.6
[M-H]-	235.133974	155.5
[M+NH4]+	254.175073	171.2
[M+K]+	275.104408	158.3
[M+H-H2O]+	219.138510	149.8
[M+HCOO]-	281.139451	171.1
[M+CH3COO]-	295.155101	189.3
[M+Na-2H]-	257.115916	159.0
[M]+	236.14070142	154.9
[M]-	236.14179858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe