CID 3006366

Chembl442748

Structural Information

Molecular Formula
C19H24N2O4S2
SMILES
CCCCCCCCN1C/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C19H24N2O4S2/c1-2-3-4-5-6-9-12-21-13-15(17-18(22)20-19(23)26-17)14-10-7-8-11-16(14)27(21,24)25/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,20,22,23)/b17-15-
InChIKey
IDOPVQNZHJTFOS-ICFOKQHNSA-N
Compound name
(5E)-5-(2-octyl-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

408.11774 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12502 191.9
[M+Na]+ 431.10696 199.3
[M-H]- 407.11046 194.0
[M+NH4]+ 426.15156 204.9
[M+K]+ 447.08090 191.7
[M+H-H2O]+ 391.11500 185.9
[M+HCOO]- 453.11594 196.8
[M+CH3COO]- 467.13159 216.0
[M+Na-2H]- 429.09241 189.0
[M]+ 408.11719 194.1
[M]- 408.11829 194.1
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.