CID 5901047

623935-94-4

Structural Information

Molecular Formula
C24H22N4O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)C)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H22N4O4S2/c1-4-32-20-11-10-16(12-19(20)28(30)31)22-17(14-26(25-22)18-8-6-5-7-9-18)13-21-23(29)27(15(2)3)24(33)34-21/h5-15H,4H2,1-3H3/b21-13-
InChIKey
YUAOCVYBKLNCJU-BKUYFWCQSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.10825 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.11553 218.6
[M+Na]+ 517.09747 225.0
[M-H]- 493.10097 228.5
[M+NH4]+ 512.14207 225.2
[M+K]+ 533.07141 213.4
[M+H-H2O]+ 477.10551 214.4
[M+HCOO]- 539.10645 227.8
[M+CH3COO]- 553.12210 230.7
[M+Na-2H]- 515.08292 213.0
[M]+ 494.10770 219.8
[M]- 494.10880 219.8
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.