CID 1713267

259811-61-5

Structural Information

Molecular Formula
C16H9Cl2NO4S2
SMILES
C1=CC(=C(C=C1C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)Cl)Cl
InChI
InChI=1S/C16H9Cl2NO4S2/c17-10-3-1-8(5-11(10)18)12-4-2-9(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)/b13-6-
InChIKey
IRNIRFQMWORVLH-MLPAPPSSSA-N
Compound name
2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

412.935 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.94228 192.8
[M+Na]+ 435.92422 204.2
[M-H]- 411.92772 202.0
[M+NH4]+ 430.96882 206.5
[M+K]+ 451.89816 197.2
[M+H-H2O]+ 395.93226 189.8
[M+HCOO]- 457.93320 194.2
[M+CH3COO]- 471.94885 203.1
[M+Na-2H]- 433.90967 185.5
[M]+ 412.93445 199.3
[M]- 412.93555 199.3
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