CID 77643

Tert-butylcatechol

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

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

InChI

InChI=1S/C10H14O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,11-12H,1-3H3

InChIKey

JIGUICYYOYEXFS-UHFFFAOYSA-N

Compound name

3-tert-butylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 42
References: 47090
Patents: 166.09938 Da
Monoisotopic Mass: 2.9
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]+	167.10666	135.2
[M+Na]+	189.08860	143.7
[M-H]-	165.09210	136.9
[M+NH4]+	184.13320	155.3
[M+K]+	205.06254	141.3
[M+H-H2O]+	149.09664	131.0
[M+HCOO]-	211.09758	155.4
[M+CH3COO]-	225.11323	175.1
[M+Na-2H]-	187.07405	141.3
[M]+	166.09883	134.9
[M]-	166.09993	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.