CID 597592

5-tert-butylpyrogallol

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

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

InChI

InChI=1S/C10H14O3/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,1-3H3

InChIKey

HCNISNCKPIVZDX-UHFFFAOYSA-N

Compound name

5-tert-butylbenzene-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 216
Patents: 182.0943 Da
Monoisotopic Mass: 2.5
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]+	183.10158	138.6
[M+Na]+	205.08352	147.5
[M-H]-	181.08702	139.2
[M+NH4]+	200.12812	157.5
[M+K]+	221.05746	144.8
[M+H-H2O]+	165.09156	134.6
[M+HCOO]-	227.09250	157.4
[M+CH3COO]-	241.10815	176.0
[M+Na-2H]-	203.06897	143.5
[M]+	182.09375	138.2
[M]-	182.09485	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe