CID 23125181

Imd-1622

Structural Information

Molecular Formula
C17H11Cl2NO5S
SMILES
C1=CC(=C(C=C1CN2C(=O)/C(=C/C3=CC(=C(C(=C3)O)O)O)/SC2=O)Cl)Cl
InChI
InChI=1S/C17H11Cl2NO5S/c18-10-2-1-8(3-11(10)19)7-20-16(24)14(26-17(20)25)6-9-4-12(21)15(23)13(22)5-9/h1-6,21-23H,7H2/b14-6-
InChIKey
LOGYYEXKVXHOIW-NSIKDUERSA-N
Compound name
(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

21
Patents

410.9735 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.98078 187.7
[M+Na]+ 433.96272 198.9
[M-H]- 409.96622 193.5
[M+NH4]+ 429.00732 199.5
[M+K]+ 449.93666 190.5
[M+H-H2O]+ 393.97076 183.0
[M+HCOO]- 455.97170 191.6
[M+CH3COO]- 469.98735 212.2
[M+Na-2H]- 431.94817 182.5
[M]+ 410.97295 192.2
[M]- 410.97405 192.2
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

patents stripe