CID 454844

148472-83-7

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O₃S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N

InChI

InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)

InChIKey

KHJNUJLYIHQWQI-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 868
Patents: 334.01788 Da
Monoisotopic Mass: 2.7
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]+	335.02516	173.2
[M+Na]+	357.00710	184.6
[M-H]-	333.01060	179.3
[M+NH4]+	352.05170	188.9
[M+K]+	372.98104	177.4
[M+H-H2O]+	317.01514	167.7
[M+HCOO]-	379.01608	185.9
[M+CH3COO]-	393.03173	203.0
[M+Na-2H]-	354.99255	176.2
[M]+	334.01733	177.7
[M]-	334.01843	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe