CID 486130

3-benzyl-2,2-dioxo-1-[(2,3,4-trichlorophenyl)methyl]-2$l^{6},1,3-benzothiadiazin-4-one

Structural Information

Molecular Formula
C21H15Cl3N2O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=C(C(=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C21H15Cl3N2O3S/c22-17-11-10-15(19(23)20(17)24)13-25-18-9-5-4-8-16(18)21(27)26(30(25,28)29)12-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKey
IVVGHBCITRKMRR-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-[(2,3,4-trichlorophenyl)methyl]-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.9869 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.99418 199.7
[M+Na]+ 502.97612 211.8
[M-H]- 478.97962 206.4
[M+NH4]+ 498.02072 210.1
[M+K]+ 518.95006 203.9
[M+H-H2O]+ 462.98416 191.4
[M+HCOO]- 524.98510 198.7
[M+CH3COO]- 539.00075 208.3
[M+Na-2H]- 500.96157 200.0
[M]+ 479.98635 206.6
[M]- 479.98745 206.6
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.