CID 334893

2943-19-3

Structural Information

Molecular Formula

C₁₁H₁₆O₂S₂

SMILES

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

InChI

InChI=1S/C11H16O2S2/c1-9-5-7-10(8-6-9)15(12,13)14-11(2,3)4/h5-8H,1-4H3

InChIKey

DWUPUYSPVAQOBQ-UHFFFAOYSA-N

Compound name

1-tert-butylsulfanylsulfonyl-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 244.05917 Da
Monoisotopic Mass: 2.9
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]+	245.06645	152.7
[M+Na]+	267.04839	161.2
[M-H]-	243.05189	156.4
[M+NH4]+	262.09299	171.1
[M+K]+	283.02233	156.9
[M+H-H2O]+	227.05643	147.2
[M+HCOO]-	289.05737	163.3
[M+CH3COO]-	303.07302	189.6
[M+Na-2H]-	265.03384	155.2
[M]+	244.05862	156.8
[M]-	244.05972	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe