CID 484076

Chembl113162

Structural Information

Molecular Formula
C21H16N4O7S
SMILES
C1=CC=C2C(=C1)C(=O)N(S(=O)(=O)N2CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O7S/c26-21-19-3-1-2-4-20(19)22(13-15-5-9-17(10-6-15)24(27)28)33(31,32)23(21)14-16-7-11-18(12-8-16)25(29)30/h1-12H,13-14H2
InChIKey
PKFJJBASNOKRCI-UHFFFAOYSA-N
Compound name
1,3-bis[(4-nitrophenyl)methyl]-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.07397 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08125 205.9
[M+Na]+ 491.06319 209.5
[M-H]- 467.06669 213.0
[M+NH4]+ 486.10779 210.8
[M+K]+ 507.03713 196.1
[M+H-H2O]+ 451.07123 202.6
[M+HCOO]- 513.07217 219.4
[M+CH3COO]- 527.08782 220.0
[M+Na-2H]- 489.04864 214.1
[M]+ 468.07342 203.5
[M]- 468.07452 203.5
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.