CID 5921924

623940-45-4

Structural Information

Molecular Formula
C26H20N4O5S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)C5=CC=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C26H20N4O5S2/c1-2-34-22-11-10-17(13-21(22)30(32)33)24-18(15-29(27-24)19-7-4-3-5-8-19)14-23-25(31)28(26(36)37-23)16-20-9-6-12-35-20/h3-15H,2,16H2,1H3/b23-14-
InChIKey
MWNDAPFBSYLSPE-UCQKPKSFSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.0875 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.09478 228.3
[M+Na]+ 555.07672 236.4
[M-H]- 531.08022 243.4
[M+NH4]+ 550.12132 234.0
[M+K]+ 571.05066 226.3
[M+H-H2O]+ 515.08476 225.4
[M+HCOO]- 577.08570 241.3
[M+CH3COO]- 591.10135 234.1
[M+Na-2H]- 553.06217 223.3
[M]+ 532.08695 232.4
[M]- 532.08805 232.4
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.