CID 5940551

378206-71-4

Structural Information

Molecular Formula
C31H29N3O2S2
SMILES
CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H29N3O2S2/c1-3-4-19-36-27-17-15-24(16-18-27)29-25(21-33(32-29)26-13-9-6-10-14-26)20-28-30(35)34(31(37)38-28)22(2)23-11-7-5-8-12-23/h5-18,20-22H,3-4,19H2,1-2H3/b28-20-
InChIKey
RBHWUIMNBAIBPL-RRAHZORUSA-N
Compound name
(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1701 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.17738 226.7
[M+Na]+ 562.15932 241.3
[M+NH4]+ 557.20392 233.3
[M+K]+ 578.13326 231.4
[M-H]- 538.16282 234.8
[M+Na-2H]- 560.14477 235.6
[M]+ 539.16955 232.1
[M]- 539.17065 232.1
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.