CID 16429458

623933-11-9

Structural Information

Molecular Formula
C25H25N3O2S2
SMILES
CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OCC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C25H25N3O2S2/c1-4-17(3)28-24(29)22(32-25(28)31)15-19-16-27(20-9-7-6-8-10-20)26-23(19)18-11-13-21(14-12-18)30-5-2/h6-17H,4-5H2,1-3H3/b22-15-
InChIKey
PUWCCGZCAJFVJZ-JCMHNJIXSA-N
Compound name
(5Z)-3-butan-2-yl-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.13882 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.14610 210.4
[M+Na]+ 486.12804 223.3
[M+NH4]+ 481.17264 216.8
[M+K]+ 502.10198 214.9
[M-H]- 462.13154 215.9
[M+Na-2H]- 484.11349 216.5
[M]+ 463.13827 214.7
[M]- 463.13937 214.7
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

No patent data available for this compound.