CID 484086

Chembl447238

Structural Information

Molecular Formula
C21H17N3O5S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H17N3O5S/c25-21-19-8-4-5-9-20(19)22(14-17-10-12-18(13-11-17)24(26)27)30(28,29)23(21)15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKey
AAHHHTVBTAPASH-UHFFFAOYSA-N
Compound name
3-benzyl-1-[(4-nitrophenyl)methyl]-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

423.0889 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09618 196.6
[M+Na]+ 446.07812 203.4
[M-H]- 422.08162 204.2
[M+NH4]+ 441.12272 205.3
[M+K]+ 462.05206 193.1
[M+H-H2O]+ 406.08616 189.7
[M+HCOO]- 468.08710 210.6
[M+CH3COO]- 482.10275 217.3
[M+Na-2H]- 444.06357 202.6
[M]+ 423.08835 196.6
[M]- 423.08945 196.6
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

No patent data available for this compound.