CID 75174

3-tert-butyl-6-methylpyrocatechol

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CC1=C(C(=C(C=C1)C(C)(C)C)O)O

InChI

InChI=1S/C11H16O2/c1-7-5-6-8(11(2,3)4)10(13)9(7)12/h5-6,12-13H,1-4H3

InChIKey

GXVJJTLDTNWPON-UHFFFAOYSA-N

Compound name

3-tert-butyl-6-methylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 180.11504 Da
Monoisotopic Mass: 3.2
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]+	181.12232	139.0
[M+Na]+	203.10426	148.0
[M-H]-	179.10776	141.0
[M+NH4]+	198.14886	158.8
[M+K]+	219.07820	145.5
[M+H-H2O]+	163.11230	134.9
[M+HCOO]-	225.11324	158.8
[M+CH3COO]-	239.12889	179.4
[M+Na-2H]-	201.08971	143.9
[M]+	180.11449	139.4
[M]-	180.11559	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe