CID 25015749

Fr 171113

Structural Information

Molecular Formula
C19H11Cl3N2O4S
SMILES
COC(=O)/C=C/1\C(=O)N(C(=NC(=O)C2=C(C=C(C=C2)Cl)Cl)S1)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H11Cl3N2O4S/c1-28-16(25)9-15-18(27)24(12-5-2-10(20)3-6-12)19(29-15)23-17(26)13-7-4-11(21)8-14(13)22/h2-9H,1H3/b15-9+,23-19?
InChIKey
SDGLYCKTPKZBGI-DALCUZTNSA-N
Compound name
methyl (2E)-2-[3-(4-chlorophenyl)-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1
Patents

467.9505 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.95778 203.7
[M+Na]+ 490.93972 213.5
[M-H]- 466.94322 212.9
[M+NH4]+ 485.98432 215.2
[M+K]+ 506.91366 206.6
[M+H-H2O]+ 450.94776 197.7
[M+HCOO]- 512.94870 206.7
[M+CH3COO]- 526.96435 229.3
[M+Na-2H]- 488.92517 197.8
[M]+ 467.94995 210.7
[M]- 467.95105 210.7
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