CID 15958453

Chembl261590

Structural Information

Molecular Formula
C19H15ClN2O3S2
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)N(S2(=O)=O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H15ClN2O3S2/c20-16-8-6-15(7-9-16)12-21-17-10-11-26-18(17)19(23)22(27(21,24)25)13-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKey
FYKXEJAWSCJUCH-UHFFFAOYSA-N
Compound name
3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

418.02127 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.02855 191.8
[M+Na]+ 441.01049 203.9
[M-H]- 417.01399 200.3
[M+NH4]+ 436.05509 206.2
[M+K]+ 456.98443 195.8
[M+H-H2O]+ 401.01853 185.1
[M+HCOO]- 463.01947 197.8
[M+CH3COO]- 477.03512 202.1
[M+Na-2H]- 438.99594 192.1
[M]+ 418.02072 198.0
[M]- 418.02182 198.0
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.