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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.95503 148.2
[M+Na]+ 285.93697 158.0
[M-H]- 261.94047 150.0
[M+NH4]+ 280.98157 165.4
[M+K]+ 301.91091 151.7
[M+H-H2O]+ 245.94501 144.4
[M+HCOO]- 307.94595 151.9
[M+CH3COO]- 321.96160 185.4
[M+Na-2H]- 283.92242 152.4
[M]+ 262.94720 149.9
[M]- 262.94830 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe