CID 15958455

1,3-bis[(4-chlorophenyl)methyl]-2,2-dioxo-benzothiopheno[3,2-c][1,2,6]thiadiazin-4-one

Structural Information

Molecular Formula
C23H16Cl2N2O3S2
SMILES
C1=CC=C2C(=C1)C3=C(S2)C(=O)N(S(=O)(=O)N3CC4=CC=C(C=C4)Cl)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H16Cl2N2O3S2/c24-17-9-5-15(6-10-17)13-26-21-19-3-1-2-4-20(19)31-22(21)23(28)27(32(26,29)30)14-16-7-11-18(25)12-8-16/h1-12H,13-14H2
InChIKey
LLBSRVVQPXOIRM-UHFFFAOYSA-N
Compound name
1,3-bis[(4-chlorophenyl)methyl]-2,2-dioxo-[1]benzothiolo[3,2-c][1,2,6]thiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.99796 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.00524 209.9
[M+Na]+ 524.98718 223.8
[M-H]- 500.99068 219.0
[M+NH4]+ 520.03178 222.6
[M+K]+ 540.96112 215.0
[M+H-H2O]+ 484.99522 203.1
[M+HCOO]- 546.99616 210.8
[M+CH3COO]- 561.01181 219.1
[M+Na-2H]- 522.97263 210.5
[M]+ 501.99741 219.6
[M]- 501.99851 219.6
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.