CID 3033755

1,4,2-benzodithiazine-7-carboxylic acid, 2,3-dihydro-6-chloro-3-thioxo-, 1,1-dioxide

Structural Information

Molecular Formula
C8H4ClNO4S3
SMILES
C1=C(C(=CC2=C1S(=O)(=O)NC(=S)S2)Cl)C(=O)O
InChI
InChI=1S/C8H4ClNO4S3/c9-4-2-5-6(1-3(4)7(11)12)17(13,14)10-8(15)16-5/h1-2H,(H,10,15)(H,11,12)
InChIKey
ITWSURXMUKVWHH-UHFFFAOYSA-N
Compound name
6-chloro-1,1-dioxo-3-sulfanylidene-1lambda6,4,2-benzodithiazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.8991 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.90638 151.3
[M+Na]+ 331.88832 160.9
[M-H]- 307.89182 150.9
[M+NH4]+ 326.93292 167.3
[M+K]+ 347.86226 152.6
[M+H-H2O]+ 291.89636 149.2
[M+HCOO]- 353.89730 148.2
[M+CH3COO]- 367.91295 192.6
[M+Na-2H]- 329.87377 154.4
[M]+ 308.89855 152.5
[M]- 308.89965 152.5
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