CID 3006368

Chembl84565

Structural Information

Molecular Formula
C17H20N2O4S2
SMILES
CCC(CC)CN1C/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C17H20N2O4S2/c1-3-11(4-2)9-19-10-13(15-16(20)18-17(21)24-15)12-7-5-6-8-14(12)25(19,22)23/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,20,21)/b15-13-
InChIKey
XDOISGAMVJBJLA-SQFISAMPSA-N
Compound name
(5E)-5-[2-(2-ethylbutyl)-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

380.08646 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09374 183.9
[M+Na]+ 403.07568 191.9
[M-H]- 379.07918 186.5
[M+NH4]+ 398.12028 198.0
[M+K]+ 419.04962 185.2
[M+H-H2O]+ 363.08372 178.6
[M+HCOO]- 425.08466 188.3
[M+CH3COO]- 439.10031 211.2
[M+Na-2H]- 401.06113 181.0
[M]+ 380.08591 185.0
[M]- 380.08701 185.0
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.