CID 193390

Trimethylphloroglucinol

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CC1=C(C(=C(C(=C1O)C)O)C)O

InChI

InChI=1S/C9H12O3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h10-12H,1-3H3

InChIKey

MNBSXKSWDLYJHN-UHFFFAOYSA-N

Compound name

2,4,6-trimethylbenzene-1,3,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 399
Patents: 168.07864 Da
Monoisotopic Mass: 1.9
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]+	169.08592	132.5
[M+Na]+	191.06786	143.2
[M-H]-	167.07136	133.8
[M+NH4]+	186.11246	152.4
[M+K]+	207.04180	140.4
[M+H-H2O]+	151.07590	128.5
[M+HCOO]-	213.07684	153.2
[M+CH3COO]-	227.09249	175.8
[M+Na-2H]-	189.05331	135.8
[M]+	168.07809	133.1
[M]-	168.07919	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe