CID 508161

5-[5-(2-chloro-5-nitrophenyl)thien-2-yl-methylene]-4-oxo-2-thionothiazolidine

Structural Information

Molecular Formula
C21H11ClN2O6S2
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)[N+](=O)[O-])Cl)SC2=S
InChI
InChI=1S/C21H11ClN2O6S2/c22-16-7-5-13(24(28)29)9-15(16)17-8-6-14(30-17)10-18-19(25)23(21(31)32-18)12-3-1-11(2-4-12)20(26)27/h1-10H,(H,26,27)
InChIKey
UWGQAGUYYMEFFC-UHFFFAOYSA-N
Compound name
4-[5-[[5-(2-chloro-5-nitrophenyl)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

0
Patents

485.9747 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.98198 214.5
[M+Na]+ 508.96392 221.6
[M-H]- 484.96742 226.4
[M+NH4]+ 504.00852 222.5
[M+K]+ 524.93786 211.0
[M+H-H2O]+ 468.97196 213.4
[M+HCOO]- 530.97290 220.9
[M+CH3COO]- 544.98855 222.1
[M+Na-2H]- 506.94937 210.6
[M]+ 485.97415 217.0
[M]- 485.97525 217.0
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

No patent data available for this compound.