CID 11287957

201224-76-2

Structural Information

Molecular Formula
C8H6N2O5S
SMILES
C1=CC2=C(C=C1C(=O)O)S(=O)(=O)NC(=O)N2
InChI
InChI=1S/C8H6N2O5S/c11-7(12)4-1-2-5-6(3-4)16(14,15)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey
IUFVBLNYWMTPOB-UHFFFAOYSA-N
Compound name
1,1,3-trioxo-4H-1lambda6,2,4-benzothiadiazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

241.99974 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00702 145.1
[M+Na]+ 264.98896 154.8
[M-H]- 240.99246 143.4
[M+NH4]+ 260.03356 161.2
[M+K]+ 280.96290 150.2
[M+H-H2O]+ 224.99700 140.1
[M+HCOO]- 286.99794 155.3
[M+CH3COO]- 301.01359 180.1
[M+Na-2H]- 262.97441 149.8
[M]+ 241.99919 144.0
[M]- 242.00029 144.0
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