CID 2139047

623935-51-3

Structural Information

Molecular Formula
C22H18ClN3O2S2
SMILES
COCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C22H18ClN3O2S2/c1-28-12-11-25-21(27)19(30-22(25)29)13-16-14-26(18-5-3-2-4-6-18)24-20(16)15-7-9-17(23)10-8-15/h2-10,13-14H,11-12H2,1H3/b19-13-
InChIKey
SPRVOALCYHAPND-UYRXBGFRSA-N
Compound name
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.0529 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.06018 208.1
[M+Na]+ 478.04212 219.7
[M-H]- 454.04562 218.3
[M+NH4]+ 473.08672 219.0
[M+K]+ 494.01606 210.4
[M+H-H2O]+ 438.05016 200.6
[M+HCOO]- 500.05110 214.3
[M+CH3COO]- 514.06675 217.3
[M+Na-2H]- 476.02757 200.2
[M]+ 455.05235 213.9
[M]- 455.05345 213.9
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.