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]+ 467.084206 211.5
[M+Na]+ 489.066148 219.4
[M-H]- 465.069654 221.7
[M+NH4]+ 484.110753 219.3
[M+K]+ 505.040088 207.4
[M+H-H2O]+ 449.074190 207.4
[M+HCOO]- 511.075131 222.4
[M+CH3COO]- 525.090781 224.4
[M+Na-2H]- 487.051596 207.3
[M]+ 466.07638142 212.6
[M]- 466.07747858 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.