CID 13026

2,3,5-trihydroxytoluene

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

CC1=CC(=CC(=C1O)O)O

InChI

InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3

InChIKey

GIGNQZIJYUEWTI-UHFFFAOYSA-N

Compound name

6-methylbenzene-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 99
Patents: 140.04735 Da
Monoisotopic Mass: 0.3
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]+	141.054626	124.6
[M+Na]+	163.036568	134.3
[M-H]-	139.040074	125.4
[M+NH4]+	158.081173	144.9
[M+K]+	179.010508	131.8
[M+H-H2O]+	123.044610	120.4
[M+HCOO]-	185.045551	145.9
[M+CH3COO]-	199.061201	167.1
[M+Na-2H]-	161.022016	130.3
[M]+	140.04680142	123.6
[M]-	140.04789858	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe