CID 4912765

62425-99-4

Structural Information

Molecular Formula

C₇H₄ClNO₃S₂

SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)SC(=O)N2

InChI

InChI=1S/C7H4ClNO3S2/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)

InChIKey

XTLMRZGHSSZIIR-UHFFFAOYSA-N

Compound name

2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 248.93211 Da
Monoisotopic Mass: 1.8
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]+	249.93939	150.1
[M+Na]+	271.92133	162.9
[M+NH4]+	266.96593	158.4
[M+K]+	287.89527	155.1
[M-H]-	247.92483	150.3
[M+Na-2H]-	269.90678	154.3
[M]+	248.93156	153.2
[M]-	248.93266	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe