CID 5935180

Nsc659658

Structural Information

Molecular Formula
C23H16N4O6S2
SMILES
CCOC(=O)C\1=NN(C(=O)/C1=C\N2C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/SC2=S)C4=CC=CC=C4
InChI
InChI=1S/C23H16N4O6S2/c1-2-33-22(30)19-17(20(28)26(24-19)15-6-4-3-5-7-15)13-25-21(29)18(35-23(25)34)12-14-8-10-16(11-9-14)27(31)32/h3-13H,2H2,1H3/b17-13-,18-12-
InChIKey
QPFAOPKIJWFESN-LTSGFECQSA-N
Compound name
ethyl (4Z)-4-[[(5Z)-5-[(4-nitrophenyl)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

508.05112 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.05840 221.9
[M+Na]+ 531.04034 227.7
[M-H]- 507.04384 231.5
[M+NH4]+ 526.08494 227.2
[M+K]+ 547.01428 216.0
[M+H-H2O]+ 491.04838 218.0
[M+HCOO]- 553.04932 230.8
[M+CH3COO]- 567.06497 229.0
[M+Na-2H]- 529.02579 216.8
[M]+ 508.05057 221.7
[M]- 508.05167 221.7
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.