CID 21873756

443955-56-4

Structural Information

Molecular Formula

C₈H₆ClNO₃S₂

SMILES

C1C(=O)NC2=C(S1)C=CC(=C2)S(=O)(=O)Cl

InChI

InChI=1S/C8H6ClNO3S2/c9-15(12,13)5-1-2-7-6(3-5)10-8(11)4-14-7/h1-3H,4H2,(H,10,11)

InChIKey

FEXJVEZCIWUQMB-UHFFFAOYSA-N

Compound name

3-oxo-4H-1,4-benzothiazine-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 262.94775 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]+	263.95503	151.3
[M+Na]+	285.93697	163.2
[M+NH4]+	280.98157	159.6
[M+K]+	301.91091	153.9
[M-H]-	261.94047	151.7
[M+Na-2H]-	283.92242	155.2
[M]+	262.94720	154.3
[M]-	262.94830	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe