CID 6477425

Nsc659674

Structural Information

Molecular Formula
C21H23NO4S2
SMILES
CCOC(=O)C(=CN1C/C(=C\C(=C\C2=CC=CC=C2)\C)/SC1=S)C(=O)OCC
InChI
InChI=1S/C21H23NO4S2/c1-4-25-19(23)18(20(24)26-5-2)14-22-13-17(28-21(22)27)12-15(3)11-16-9-7-6-8-10-16/h6-12,14H,4-5,13H2,1-3H3/b15-11+,17-12+
InChIKey
HWEDVBSEPVPEOW-SSZXNVRRSA-N
Compound name
diethyl 2-[[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.10684 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.11412 201.1
[M+Na]+ 440.09606 204.9
[M-H]- 416.09956 204.9
[M+NH4]+ 435.14066 212.2
[M+K]+ 456.07000 198.7
[M+H-H2O]+ 400.10410 194.0
[M+HCOO]- 462.10504 207.1
[M+CH3COO]- 476.12069 219.5
[M+Na-2H]- 438.08151 192.4
[M]+ 417.10629 204.1
[M]- 417.10739 204.1
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.