CID 3029900

22454-92-8

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CC1=CC(=CC(=C1S(=O)C)C)O

InChI

InChI=1S/C9H12O2S/c1-6-4-8(10)5-7(2)9(6)12(3)11/h4-5,10H,1-3H3

InChIKey

ZHBBDQFXEDCQFI-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-methylsulfinylphenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 4
Patents: 184.0558 Da
Monoisotopic Mass: 1.4
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]+	185.06308	134.7
[M+Na]+	207.04502	144.4
[M-H]-	183.04852	138.2
[M+NH4]+	202.08962	155.2
[M+K]+	223.01896	141.5
[M+H-H2O]+	167.05306	129.9
[M+HCOO]-	229.05400	152.0
[M+CH3COO]-	243.06965	180.1
[M+Na-2H]-	205.03047	136.0
[M]+	184.05525	137.6
[M]-	184.05635	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe