CID 506828

231295-53-7

Structural Information

Molecular Formula

C₁₄H₁₀ClNO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=C(C=C3)Cl

InChI

InChI=1S/C14H10ClNO2S/c15-12-7-6-11-8-9-16(14(11)10-12)19(17,18)13-4-2-1-3-5-13/h1-10H

InChIKey

IQYMLNDUYIJTKH-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-6-chloroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 84
Patents: 291.0121 Da
Monoisotopic Mass: 3.9
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]+	292.01938	163.1
[M+Na]+	314.00132	176.1
[M-H]-	290.00482	171.0
[M+NH4]+	309.04592	182.0
[M+K]+	329.97526	169.6
[M+H-H2O]+	274.00936	157.3
[M+HCOO]-	336.01030	177.9
[M+CH3COO]-	350.02595	176.7
[M+Na-2H]-	311.98677	168.3
[M]+	291.01155	170.0
[M]-	291.01265	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe