CID 138079

4,6-di-tert-butylpyrogallol

Structural Information

Molecular Formula

C₁₄H₂₂O₃

SMILES

CC(C)(C)C1=CC(=C(C(=C1O)O)O)C(C)(C)C

InChI

InChI=1S/C14H22O3/c1-13(2,3)8-7-9(14(4,5)6)11(16)12(17)10(8)15/h7,15-17H,1-6H3

InChIKey

NRVDOWRFIAEMPS-UHFFFAOYSA-N

Compound name

4,6-ditert-butylbenzene-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 238.15689 Da
Monoisotopic Mass: 4.2
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]+	239.16417	156.8
[M+Na]+	261.14611	167.6
[M+NH4]+	256.19071	163.0
[M+K]+	277.12005	164.1
[M-H]-	237.14961	155.9
[M+Na-2H]-	259.13156	160.1
[M]+	238.15634	158.1
[M]-	238.15744	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe