CID 3006365

Chembl85266

Structural Information

Molecular Formula
C21H28N2O4S2
SMILES
CCCCCCCCCCN1C/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C21H28N2O4S2/c1-2-3-4-5-6-7-8-11-14-23-15-17(19-20(24)22-21(25)28-19)16-12-9-10-13-18(16)29(23,26)27/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,22,24,25)/b19-17-
InChIKey
LXCGPRBPGJSBMO-ZPHPHTNESA-N
Compound name
(5E)-5-(2-decyl-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

436.14905 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.15633 199.5
[M+Na]+ 459.13827 206.0
[M-H]- 435.14177 201.2
[M+NH4]+ 454.18287 211.4
[M+K]+ 475.11221 198.0
[M+H-H2O]+ 419.14631 193.2
[M+HCOO]- 481.14725 203.8
[M+CH3COO]- 495.16290 221.8
[M+Na-2H]- 457.12372 195.9
[M]+ 436.14850 202.4
[M]- 436.14960 202.4
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.