CID 121023

Esulan

Structural Information

Molecular Formula

C₈H₁₁NO₂S₂

SMILES

CCSS(=O)(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C8H11NO2S2/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3

InChIKey

JVESWDDNMQADNH-UHFFFAOYSA-N

Compound name

4-ethylsulfanylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 217.02312 Da
Monoisotopic Mass: 1.3
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]+	218.03040	143.5
[M+Na]+	240.01234	151.9
[M-H]-	216.01584	146.5
[M+NH4]+	235.05694	162.1
[M+K]+	255.98628	147.0
[M+H-H2O]+	200.02038	137.6
[M+HCOO]-	262.02132	156.6
[M+CH3COO]-	276.03697	185.0
[M+Na-2H]-	237.99779	146.0
[M]+	217.02257	145.2
[M]-	217.02367	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe