CID 64790

5-chlorosaccharin

Structural Information

Molecular Formula

C₇H₄ClNO₃S

SMILES

C1=CC2=C(C=C1Cl)C(=O)NS2(=O)=O

InChI

InChI=1S/C7H4ClNO3S/c8-4-1-2-6-5(3-4)7(10)9-13(6,11)12/h1-3H,(H,9,10)

InChIKey

WGKQCRDCROUYLI-UHFFFAOYSA-N

Compound name

5-chloro-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 216.96004 Da
Monoisotopic Mass: 1.5
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]+	217.96732	136.9
[M+Na]+	239.94926	150.2
[M-H]-	215.95276	140.3
[M+NH4]+	234.99386	160.2
[M+K]+	255.92320	145.0
[M+H-H2O]+	199.95730	134.0
[M+HCOO]-	261.95824	150.0
[M+CH3COO]-	275.97389	177.5
[M+Na-2H]-	237.93471	141.5
[M]+	216.95949	141.0
[M]-	216.96059	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe