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]+ 393.093736 188.4
[M+Na]+ 415.075678 195.0
[M-H]- 391.079184 193.2
[M+NH4]+ 410.120283 201.5
[M+K]+ 431.049618 187.9
[M+H-H2O]+ 375.083720 182.1
[M+HCOO]- 437.084661 191.1
[M+CH3COO]- 451.100311 195.9
[M+Na-2H]- 413.061126 185.5
[M]+ 392.08591142 184.0
[M]- 392.08700858 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.