CID 5787229

Nsc659666

Structural Information

Molecular Formula
C25H21NO4S2
SMILES
CCOC(=O)/C(=C\N1C(=O)/C(=C/C(=C\C2=CC=CC=C2)/C)/SC1=S)/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H21NO4S2/c1-3-30-24(29)20(22(27)19-12-8-5-9-13-19)16-26-23(28)21(32-25(26)31)15-17(2)14-18-10-6-4-7-11-18/h4-16H,3H2,1-2H3/b17-14-,20-16-,21-15-
InChIKey
MOQCUFDHYCMUQJ-VMXCRZILSA-N
Compound name
ethyl (Z)-2-benzoyl-3-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-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

463.0912 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.09848 212.2
[M+Na]+ 486.08042 216.6
[M-H]- 462.08392 219.3
[M+NH4]+ 481.12502 221.0
[M+K]+ 502.05436 208.8
[M+H-H2O]+ 446.08846 204.4
[M+HCOO]- 508.08940 218.7
[M+CH3COO]- 522.10505 228.3
[M+Na-2H]- 484.06587 203.7
[M]+ 463.09065 213.9
[M]- 463.09175 213.9
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.