CID 548421

Methylthiomethyl p-tolyl sulfone

Structural Information

Molecular Formula

C₉H₁₂O₂S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CSC

InChI

InChI=1S/C9H12O2S2/c1-8-3-5-9(6-4-8)13(10,11)7-12-2/h3-6H,7H2,1-2H3

InChIKey

XAARLLNXZJTFPQ-UHFFFAOYSA-N

Compound name

1-methyl-4-(methylsulfanylmethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 216.02788 Da
Monoisotopic Mass: 2.3
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]+	217.03516	143.2
[M+Na]+	239.01710	152.3
[M-H]-	215.02060	147.1
[M+NH4]+	234.06170	162.6
[M+K]+	254.99104	147.9
[M+H-H2O]+	199.02514	137.7
[M+HCOO]-	261.02608	155.9
[M+CH3COO]-	275.04173	183.9
[M+Na-2H]-	237.00255	145.7
[M]+	216.02733	147.2
[M]-	216.02843	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe