CID 6477424

Nsc659669

Structural Information

Molecular Formula
C25H22N2O4S2
SMILES
C/C(=C/C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)/C=C(\C(=O)C)/C(=O)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C25H22N2O4S2/c1-16(13-18-7-5-4-6-8-18)14-22-24(30)27(25(32)33-22)15-21(17(2)28)23(29)26-19-9-11-20(31-3)12-10-19/h4-15H,1-3H3,(H,26,29)/b16-13-,21-15+,22-14-
InChIKey
BCAAHXOACTWCSQ-UBUYBLSVSA-N
Compound name
(2E)-N-(4-methoxyphenyl)-2-[[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1021 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.10938 215.3
[M+Na]+ 501.09132 219.2
[M-H]- 477.09482 222.4
[M+NH4]+ 496.13592 223.2
[M+K]+ 517.06526 211.4
[M+H-H2O]+ 461.09936 207.2
[M+HCOO]- 523.10030 222.4
[M+CH3COO]- 537.11595 234.7
[M+Na-2H]- 499.07677 207.2
[M]+ 478.10155 216.5
[M]- 478.10265 216.5
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.