CID 6056352

Nsc659511

Structural Information

Molecular Formula
C22H16N2O6S2
SMILES
CCOC(=O)/C(=C\N1C(=O)/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/SC1=S)/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H16N2O6S2/c1-2-30-21(27)17(19(25)15-8-4-3-5-9-15)13-23-20(26)18(32-22(23)31)12-14-7-6-10-16(11-14)24(28)29/h3-13H,2H2,1H3/b17-13-,18-12-
InChIKey
WHMIEAOJINUPOU-LTSGFECQSA-N
Compound name
ethyl (Z)-2-benzoyl-3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.04498 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.05226 210.7
[M+Na]+ 491.03420 213.6
[M-H]- 467.03770 217.9
[M+NH4]+ 486.07880 217.7
[M+K]+ 507.00814 202.8
[M+H-H2O]+ 451.04224 206.6
[M+HCOO]- 513.04318 219.3
[M+CH3COO]- 527.05883 221.9
[M+Na-2H]- 489.01965 206.8
[M]+ 468.04443 209.9
[M]- 468.04553 209.9
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.