CID 10500043

4482-01-3

Structural Information

Molecular Formula
C6H5NO4S2
SMILES
C1=CC=C2C(=C1)S(=O)(=O)NS2(=O)=O
InChI
InChI=1S/C6H5NO4S2/c8-12(9)5-3-1-2-4-6(5)13(10,11)7-12/h1-4,7H
InChIKey
QRWQFOHBHHIZKG-UHFFFAOYSA-N
Compound name
1lambda6,3lambda6,2-benzodithiazole 1,1,3,3-tetraoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

218.966 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.97328 136.9
[M+Na]+ 241.95522 149.8
[M-H]- 217.95872 139.6
[M+NH4]+ 236.99982 160.9
[M+K]+ 257.92916 145.4
[M+H-H2O]+ 201.96326 134.2
[M+HCOO]- 263.96420 149.6
[M+CH3COO]- 277.97985 175.8
[M+Na-2H]- 239.94067 143.3
[M]+ 218.96545 140.9
[M]- 218.96655 140.9
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