CID 5942584

623935-57-9

Structural Information

Molecular Formula
C22H18N4O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H18N4O4S2/c1-3-30-18-10-9-14(11-17(18)26(28)29)20-15(12-19-21(27)24(2)22(31)32-19)13-25(23-20)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/b19-12-
InChIKey
RFKAFIQYNUIXAF-UNOMPAQXSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.07693 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.08421 211.5
[M+Na]+ 489.06615 219.4
[M-H]- 465.06965 221.7
[M+NH4]+ 484.11075 219.3
[M+K]+ 505.04009 207.4
[M+H-H2O]+ 449.07419 207.4
[M+HCOO]- 511.07513 222.4
[M+CH3COO]- 525.09078 224.4
[M+Na-2H]- 487.05160 207.3
[M]+ 466.07638 212.6
[M]- 466.07748 212.6
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.