CID 2818403

39565-71-4

Structural Information

Molecular Formula

C₁₁H₁₃NO₂S

SMILES

CC1=CC=C(C=C1)NC2CS(=O)(=O)C=C2

InChI

InChI=1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3

InChIKey

WFUOZPNGTQPNEE-UHFFFAOYSA-N

Compound name

N-(4-methylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 223.0667 Da
Monoisotopic Mass: 1.7
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]+	224.073976	145.4
[M+Na]+	246.055918	155.0
[M-H]-	222.059424	153.0
[M+NH4]+	241.100523	167.9
[M+K]+	262.029858	151.2
[M+H-H2O]+	206.063960	140.0
[M+HCOO]-	268.064901	166.8
[M+CH3COO]-	282.080551	186.2
[M+Na-2H]-	244.041366	149.0
[M]+	223.06615142	147.1
[M]-	223.06724858	147.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.