CID 78214

4463-02-9

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

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

InChI

InChI=1S/C8H10O3/c1-4-6(9)3-7(10)5(2)8(4)11/h3,9-11H,1-2H3

InChIKey

XIRABDOOVRWLFU-UHFFFAOYSA-N

Compound name

2,4-dimethylbenzene-1,3,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 154.06299 Da
Monoisotopic Mass: 1.6
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]+	155.070266	128.6
[M+Na]+	177.052208	138.8
[M-H]-	153.055714	129.7
[M+NH4]+	172.096813	148.7
[M+K]+	193.026148	136.2
[M+H-H2O]+	137.060250	124.5
[M+HCOO]-	199.061191	149.6
[M+CH3COO]-	213.076841	171.5
[M+Na-2H]-	175.037656	133.1
[M]+	154.06244142	128.4
[M]-	154.06353858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe