CID 76246

2937-61-3

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

C1=C(C=C(C(=C1CO)O)CO)CO

InChI

InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2

InChIKey

LSYXXLMBRSSBGS-UHFFFAOYSA-N

Compound name

2,4,6-tris(hydroxymethyl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1073
Patents: 184.07356 Da
Monoisotopic Mass: -0.5
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]+	185.080836	137.5
[M+Na]+	207.062778	145.7
[M-H]-	183.066284	136.5
[M+NH4]+	202.107383	155.2
[M+K]+	223.036718	142.4
[M+H-H2O]+	167.070820	132.8
[M+HCOO]-	229.071761	156.8
[M+CH3COO]-	243.087411	173.0
[M+Na-2H]-	205.048226	141.6
[M]+	184.07301142	136.9
[M]-	184.07410858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe