CID 6477418

Nsc659529

Structural Information

Molecular Formula
C24H19N3O6S2
SMILES
CCOC(=O)C\1=NN(C(=O)/C1=C\N2C(=O)/C(=C/C3=C(C(=CC=C3)OC)O)/SC2=S)C4=CC=CC=C4
InChI
InChI=1S/C24H19N3O6S2/c1-3-33-23(31)19-16(21(29)27(25-19)15-9-5-4-6-10-15)13-26-22(30)18(35-24(26)34)12-14-8-7-11-17(32-2)20(14)28/h4-13,28H,3H2,1-2H3/b16-13-,18-12-
InChIKey
RBTNBMJAJATCHK-UJZUQUBNSA-N
Compound name
ethyl (4Z)-4-[[(5Z)-5-[(2-hydroxy-3-methoxyphenyl)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

509.07153 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.07881 220.0
[M+Na]+ 532.06075 228.6
[M-H]- 508.06425 228.8
[M+NH4]+ 527.10535 226.5
[M+K]+ 548.03469 221.1
[M+H-H2O]+ 492.06879 213.2
[M+HCOO]- 554.06973 227.2
[M+CH3COO]- 568.08538 234.7
[M+Na-2H]- 530.04620 210.6
[M]+ 509.07098 225.0
[M]- 509.07208 225.0
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.