CID 1268564

Chembl227618

Structural Information

Molecular Formula
C14H7Cl2NO2S2
SMILES
C1=CC(=C(C=C1C2=CC=C(O2)/C=C\3/C(=O)NC(=S)S3)Cl)Cl
InChI
InChI=1S/C14H7Cl2NO2S2/c15-9-3-1-7(5-10(9)16)11-4-2-8(19-11)6-12-13(18)17-14(20)21-12/h1-6H,(H,17,18,20)/b12-6-
InChIKey
VRRGUXZKRFEHEL-SDQBBNPISA-N
Compound name
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

354.92953 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.93681 180.1
[M+Na]+ 377.91875 192.6
[M-H]- 353.92225 189.0
[M+NH4]+ 372.96335 196.3
[M+K]+ 393.89269 184.8
[M+H-H2O]+ 337.92679 176.8
[M+HCOO]- 399.92773 182.5
[M+CH3COO]- 413.94338 191.3
[M+Na-2H]- 375.90420 174.1
[M]+ 354.92898 183.9
[M]- 354.93008 183.9
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