CID 198367

57864-78-5

Structural Information

Molecular Formula
C8H6N2O4S
SMILES
C1=CC=C2C(=C1)NC(=NS2(=O)=O)C(=O)O
InChI
InChI=1S/C8H6N2O4S/c11-8(12)7-9-5-3-1-2-4-6(5)15(13,14)10-7/h1-4H,(H,9,10)(H,11,12)
InChIKey
AIARBUCVYFXSIS-UHFFFAOYSA-N
Compound name
1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

226.00482 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01210 141.7
[M+Na]+ 248.99404 152.0
[M-H]- 224.99754 141.5
[M+NH4]+ 244.03864 159.3
[M+K]+ 264.96798 148.0
[M+H-H2O]+ 209.00208 136.2
[M+HCOO]- 271.00302 154.6
[M+CH3COO]- 285.01867 179.2
[M+Na-2H]- 246.97949 148.1
[M]+ 226.00427 142.6
[M]- 226.00537 142.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe