CID 6477416

Nsc659525

Structural Information

Molecular Formula
C23H17N3O5S2
SMILES
CCOC(=O)C\1=NN(C(=O)/C1=C\N2C(=O)/C(=C/C3=CC(=CC=C3)O)/SC2=S)C4=CC=CC=C4
InChI
InChI=1S/C23H17N3O5S2/c1-2-31-22(30)19-17(20(28)26(24-19)15-8-4-3-5-9-15)13-25-21(29)18(33-23(25)32)12-14-7-6-10-16(27)11-14/h3-13,27H,2H2,1H3/b17-13-,18-12-
InChIKey
AVOVUJKJWVMOFW-LTSGFECQSA-N
Compound name
ethyl (4Z)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.06097 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.06825 213.8
[M+Na]+ 502.05019 222.8
[M-H]- 478.05369 222.5
[M+NH4]+ 497.09479 221.5
[M+K]+ 518.02413 214.6
[M+H-H2O]+ 462.05823 206.9
[M+HCOO]- 524.05917 221.3
[M+CH3COO]- 538.07482 228.4
[M+Na-2H]- 500.03564 204.8
[M]+ 479.06042 216.8
[M]- 479.06152 216.8
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.