CID 5943089

623935-90-0

Structural Information

Molecular Formula
C26H25N3O3S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5)OC
InChI
InChI=1S/C26H25N3O3S2/c1-31-21-13-12-17(14-22(21)32-2)24-18(16-28(27-24)19-8-4-3-5-9-19)15-23-25(30)29(26(33)34-23)20-10-6-7-11-20/h3-5,8-9,12-16,20H,6-7,10-11H2,1-2H3/b23-15-
InChIKey
XYTGIHCHYXQOHN-HAHDFKILSA-N
Compound name
(5Z)-3-cyclopentyl-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

491.13373 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.14101 215.2
[M+Na]+ 514.12295 227.3
[M+NH4]+ 509.16755 221.9
[M+K]+ 530.09689 221.1
[M-H]- 490.12645 222.1
[M+Na-2H]- 512.10840 221.5
[M]+ 491.13318 219.7
[M]- 491.13428 219.7
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

patents stripe