CID 82646895

1539975-87-5

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1CC2=C(C=CC(=C2)N)S(=O)(=O)C1

InChI

InChI=1S/C9H11NO2S/c10-8-3-4-9-7(6-8)2-1-5-13(9,11)12/h3-4,6H,1-2,5,10H2

InChIKey

BYDYSIPKMMIJED-UHFFFAOYSA-N

Compound name

1,1-dioxo-3,4-dihydro-2H-thiochromen-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.05106 Da
Monoisotopic Mass: 0.9
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]+	198.058336	136.2
[M+Na]+	220.040278	145.4
[M-H]-	196.043784	140.5
[M+NH4]+	215.084883	158.7
[M+K]+	236.014218	141.9
[M+H-H2O]+	180.048320	131.3
[M+HCOO]-	242.049261	153.6
[M+CH3COO]-	256.064911	181.8
[M+Na-2H]-	218.025726	142.3
[M]+	197.05051142	135.3
[M]-	197.05160858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe