CID 78672

4973-66-4

Structural Information

Molecular Formula

C₈H₁₀O₂S₂

SMILES

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

InChI

InChI=1S/C8H10O2S2/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3

InChIKey

YSAGJMNZJWNJOL-UHFFFAOYSA-N

Compound name

1-methyl-4-methylsulfanylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 90
Patents: 202.01222 Da
Monoisotopic Mass: 2.6
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]+	203.019496	138.9
[M+Na]+	225.001438	148.4
[M-H]-	201.004944	142.9
[M+NH4]+	220.046043	158.9
[M+K]+	240.975378	144.3
[M+H-H2O]+	185.009480	133.6
[M+HCOO]-	247.010421	151.9
[M+CH3COO]-	261.026071	180.9
[M+Na-2H]-	222.986886	141.8
[M]+	202.01167142	142.5
[M]-	202.01276858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe