CID 150981

2203-14-7

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

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

InChI

InChI=1S/C12H18O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,13-15H,6-7H2,1-3H3

InChIKey

SIBBGGADHQDMHI-UHFFFAOYSA-N

Compound name

4-tert-butyl-2,6-bis(hydroxymethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1094
Patents: 210.1256 Da
Monoisotopic Mass: 2.0
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]+	211.132876	147.9
[M+Na]+	233.114818	155.9
[M-H]-	209.118324	148.2
[M+NH4]+	228.159423	165.6
[M+K]+	249.088758	152.8
[M+H-H2O]+	193.122860	143.4
[M+HCOO]-	255.123801	166.0
[M+CH3COO]-	269.139451	182.1
[M+Na-2H]-	231.100266	151.7
[M]+	210.12505142	148.2
[M]-	210.12614858	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe