CID 6478745

Chembl313064

Structural Information

Molecular Formula
C26H20N2O4S2
SMILES
C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1CC4=CC=C(C=C4)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C26H20N2O4S2/c29-25-24(33-26(30)27-25)22-17-28(34(31,32)23-9-5-4-8-21(22)23)16-20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,27,29,30)/b11-10+,24-22-
InChIKey
QQFWOXRXMMSVEV-HOLJHOGPSA-N
Compound name
(5E)-5-[1,1-dioxo-2-[[4-[(E)-2-phenylethenyl]phenyl]methyl]-3H-1lambda6,2-benzothiazin-4-ylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.08646 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.09374 215.2
[M+Na]+ 511.07568 223.8
[M-H]- 487.07918 223.8
[M+NH4]+ 506.12028 224.1
[M+K]+ 527.04962 213.9
[M+H-H2O]+ 471.08372 206.6
[M+HCOO]- 533.08466 221.1
[M+CH3COO]- 547.10031 222.0
[M+Na-2H]- 509.06113 212.8
[M]+ 488.08591 214.2
[M]- 488.08701 214.2
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.