CID 493031

Schembl3890889

Structural Information

Molecular Formula
C18H13Cl2NO4S3
SMILES
C1CS(=O)(=O)CC1N2C(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)SC2=S
InChI
InChI=1S/C18H13Cl2NO4S3/c19-10-1-3-14(20)13(7-10)15-4-2-12(25-15)8-16-17(22)21(18(26)27-16)11-5-6-28(23,24)9-11/h1-4,7-8,11H,5-6,9H2
InChIKey
DOUQKYLTTXTXEA-UHFFFAOYSA-N
Compound name
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

472.9384 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.94568 210.3
[M+Na]+ 495.92762 223.0
[M-H]- 471.93112 223.3
[M+NH4]+ 490.97222 226.1
[M+K]+ 511.90156 216.2
[M+H-H2O]+ 455.93566 209.9
[M+HCOO]- 517.93660 208.8
[M+CH3COO]- 531.95225 220.1
[M+Na-2H]- 493.91307 202.6
[M]+ 472.93785 215.9
[M]- 472.93895 215.9
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