CID 135495007

1,2,3-benzothiadiazin-4-amine, {n-[4-nitrophenyl)methyl]-,} s, s-dioxide

Structural Information

Molecular Formula
C14H12N4O4S
SMILES
C1=CC=C2C(=C1)C(=NCC3=CC=C(C=C3)[N+](=O)[O-])NN=S2(=O)O
InChI
InChI=1S/C14H12N4O4S/c19-18(20)11-7-5-10(6-8-11)9-15-14-12-3-1-2-4-13(12)23(21,22)17-16-14/h1-8H,9H2,(H,15,16)(H,17,21,22)
InChIKey
WYGKGGKHZYBYPZ-UHFFFAOYSA-N
Compound name
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-2lambda6-thia-3,4-diazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-5-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.05792 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06520 166.6
[M+Na]+ 355.04714 173.8
[M-H]- 331.05064 170.4
[M+NH4]+ 350.09174 178.8
[M+K]+ 371.02108 163.9
[M+H-H2O]+ 315.05518 162.4
[M+HCOO]- 377.05612 182.7
[M+CH3COO]- 391.07177 197.9
[M+Na-2H]- 353.03259 176.5
[M]+ 332.05737 164.7
[M]- 332.05847 164.7
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.