CID 508147

Schembl6785407

Structural Information

Molecular Formula
C21H11Cl2NO4S2
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H11Cl2NO4S2/c22-15-3-1-2-14(18(15)23)16-9-8-13(28-16)10-17-19(25)24(21(29)30-17)12-6-4-11(5-7-12)20(26)27/h1-10H,(H,26,27)
InChIKey
DEVORSCVJQRCPL-UHFFFAOYSA-N
Compound name
4-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

474.95065 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.95793 209.7
[M+Na]+ 497.93987 221.3
[M-H]- 473.94337 222.0
[M+NH4]+ 492.98447 220.9
[M+K]+ 513.91381 213.7
[M+H-H2O]+ 457.94791 205.8
[M+HCOO]- 519.94885 211.2
[M+CH3COO]- 533.96450 219.2
[M+Na-2H]- 495.92532 201.7
[M]+ 474.95010 216.5
[M]- 474.95120 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe