CID 484077

Chembl110778

Structural Information

Molecular Formula
C21H16N4O7S
SMILES
C1=CC=C2C(=C1)C(=NS(=O)(=O)N2CC3=CC=C(C=C3)[N+](=O)[O-])OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O7S/c26-24(27)17-9-5-15(6-10-17)13-23-20-4-2-1-3-19(20)21(22-33(23,30)31)32-14-16-7-11-18(12-8-16)25(28)29/h1-12H,13-14H2
InChIKey
MIIIVSAFKRTLTE-UHFFFAOYSA-N
Compound name
4-[(4-nitrophenyl)methoxy]-1-[(4-nitrophenyl)methyl]-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.07397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08125 205.7
[M+Na]+ 491.06319 209.2
[M-H]- 467.06669 212.9
[M+NH4]+ 486.10779 210.6
[M+K]+ 507.03713 196.2
[M+H-H2O]+ 451.07123 202.0
[M+HCOO]- 513.07217 220.5
[M+CH3COO]- 527.08782 218.8
[M+Na-2H]- 489.04864 215.2
[M]+ 468.07342 204.7
[M]- 468.07452 204.7
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.