CID 639972

1-(methylsulfonyl)indoline

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

CS(=O)(=O)N1CCC2=CC=CC=C21

InChI

InChI=1S/C9H11NO2S/c1-13(11,12)10-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2,1H3

InChIKey

UTGYXFSLMMMLAZ-UHFFFAOYSA-N

Compound name

1-methylsulfonyl-2,3-dihydroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 197.05106 Da
Monoisotopic Mass: 1.1
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	140.5
[M+Na]+	220.040278	150.6
[M-H]-	196.043784	144.4
[M+NH4]+	215.084883	162.3
[M+K]+	236.014218	147.8
[M+H-H2O]+	180.048320	135.5
[M+HCOO]-	242.049261	157.3
[M+CH3COO]-	256.064911	179.4
[M+Na-2H]-	218.025726	145.3
[M]+	197.05051142	143.0
[M]-	197.05160858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe