CID 3041168

2,1,3-benzothia(s iv)diazole-4,7-diol, 5-methyl-, bis(disodiumphosphate)(ester)

Structural Information

Molecular Formula
C7H8N2O8P2S
SMILES
CC1=C(C2=NSN=C2C(=C1)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C7H8N2O8P2S/c1-3-2-4(16-18(10,11)12)5-6(9-20-8-5)7(3)17-19(13,14)15/h2H,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKey
ZWDJVODTKFTEMX-UHFFFAOYSA-N
Compound name
(5-methyl-4-phosphonooxy-2,1,3-benzothiadiazol-7-yl) dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.94766 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.95494 167.0
[M+Na]+ 364.93688 173.4
[M+NH4]+ 359.98148 168.9
[M+K]+ 380.91082 174.9
[M-H]- 340.94038 161.0
[M+Na-2H]- 362.92233 166.4
[M]+ 341.94711 165.9
[M]- 341.94821 165.9
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

No patent data available for this compound.