CID 3006361

Chembl314557

Structural Information

Molecular Formula
C18H14N2O4S2
SMILES
C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1CC4=CC=CC=C4
InChI
InChI=1S/C18H14N2O4S2/c21-17-16(25-18(22)19-17)14-11-20(10-12-6-2-1-3-7-12)26(23,24)15-9-5-4-8-13(14)15/h1-9H,10-11H2,(H,19,21,22)/b16-14-
InChIKey
XPQKMTDZQDCSDY-PEZBUJJGSA-N
Compound name
(5E)-5-(2-benzyl-1,1-dioxo-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

386.0395 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04678 186.2
[M+Na]+ 409.02872 196.0
[M-H]- 385.03222 192.5
[M+NH4]+ 404.07332 199.8
[M+K]+ 425.00266 188.1
[M+H-H2O]+ 369.03676 179.7
[M+HCOO]- 431.03770 193.2
[M+CH3COO]- 445.05335 195.4
[M+Na-2H]- 407.01417 185.8
[M]+ 386.03895 185.8
[M]- 386.04005 185.8
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.