CID 16429021

623935-56-8

Structural Information

Molecular Formula
C23H20N4O4S2
SMILES
CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCC)[N+](=O)[O-])C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C23H20N4O4S2/c1-3-25-22(28)20(33-23(25)32)13-16-14-26(17-8-6-5-7-9-17)24-21(16)15-10-11-19(31-4-2)18(12-15)27(29)30/h5-14H,3-4H2,1-2H3/b20-13-
InChIKey
XAONBOKBBREZLR-MOSHPQCFSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.0926 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09988 215.5
[M+Na]+ 503.08182 222.9
[M-H]- 479.08532 225.5
[M+NH4]+ 498.12642 222.8
[M+K]+ 519.05576 210.7
[M+H-H2O]+ 463.08986 211.2
[M+HCOO]- 525.09080 226.1
[M+CH3COO]- 539.10645 227.2
[M+Na-2H]- 501.06727 210.9
[M]+ 480.09205 216.9
[M]- 480.09315 216.9
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.