CID 2526111

851288-79-4

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₃S

SMILES

CS(=O)(=O)N1CCC2=C1C=CC(=C2)C(=O)CCl

InChI

InChI=1S/C11H12ClNO3S/c1-17(15,16)13-5-4-8-6-9(11(14)7-12)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3

InChIKey

AWJIBLWYVHZNLS-UHFFFAOYSA-N

Compound name

2-chloro-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.02264 Da
Monoisotopic Mass: 1.4
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]+	274.029916	158.0
[M+Na]+	296.011858	168.3
[M-H]-	272.015364	161.9
[M+NH4]+	291.056463	177.5
[M+K]+	311.985798	163.9
[M+H-H2O]+	256.019900	153.6
[M+HCOO]-	318.020841	168.8
[M+CH3COO]-	332.036491	192.3
[M+Na-2H]-	293.997306	160.0
[M]+	273.02209142	163.6
[M]-	273.02318858	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe