CID 3006363

Chembl85244

Structural Information

Molecular Formula
C18H20N2O4S2
SMILES
C1CCC(CC1)CN2C/C(=C/3\C(=O)NC(=O)S3)/C4=CC=CC=C4S2(=O)=O
InChI
InChI=1S/C18H20N2O4S2/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/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,21,22)/b16-14-
InChIKey
JGKMXCBYOZCPMT-PEZBUJJGSA-N
Compound name
(5E)-5-[2-(cyclohexylmethyl)-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

392.08646 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09374 188.4
[M+Na]+ 415.07568 195.0
[M-H]- 391.07918 193.2
[M+NH4]+ 410.12028 201.5
[M+K]+ 431.04962 187.9
[M+H-H2O]+ 375.08372 182.1
[M+HCOO]- 437.08466 191.1
[M+CH3COO]- 451.10031 195.9
[M+Na-2H]- 413.06113 185.5
[M]+ 392.08591 184.0
[M]- 392.08701 184.0
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.