CID 76562

3112-90-1

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CS(=O)(=O)CC1=CC=CC=C1

InChI

InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

BEARMXYKACECDH-UHFFFAOYSA-N

Compound name

methylsulfonylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1492
Patents: 170.04015 Da
Monoisotopic Mass: 0.8
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]+	171.04743	132.3
[M+Na]+	193.02937	141.3
[M-H]-	169.03287	136.6
[M+NH4]+	188.07397	153.4
[M+K]+	209.00331	138.8
[M+H-H2O]+	153.03741	127.2
[M+HCOO]-	215.03835	151.3
[M+CH3COO]-	229.05400	174.9
[M+Na-2H]-	191.01482	138.3
[M]+	170.03960	135.0
[M]-	170.04070	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe