CID 3006362

Chembl84836

Structural Information

Molecular Formula
C19H22N2O4S2
SMILES
C1CCC(CC1)CCN2C/C(=C/3\C(=O)NC(=O)S3)/C4=CC=CC=C4S2(=O)=O
InChI
InChI=1S/C19H22N2O4S2/c22-18-17(26-19(23)20-18)15-12-21(11-10-13-6-2-1-3-7-13)27(24,25)16-9-5-4-8-14(15)16/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,20,22,23)/b17-15-
InChIKey
MDZGMFXMMLIEOT-ICFOKQHNSA-N
Compound name
(5E)-5-[2-(2-cyclohexylethyl)-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

406.1021 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10938 192.2
[M+Na]+ 429.09132 198.3
[M-H]- 405.09482 196.7
[M+NH4]+ 424.13592 204.6
[M+K]+ 445.06526 191.0
[M+H-H2O]+ 389.09936 185.6
[M+HCOO]- 451.10030 194.6
[M+CH3COO]- 465.11595 199.2
[M+Na-2H]- 427.07677 188.9
[M]+ 406.10155 188.1
[M]- 406.10265 188.1
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.