CID 1975094

623934-90-7

Structural Information

Molecular Formula
C31H29N3O2S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)C5=CC=CC=C5)OCC(C)C
InChI
InChI=1S/C31H29N3O2S2/c1-21(2)20-36-27-15-14-24(16-22(27)3)29-25(19-34(32-29)26-12-8-5-9-13-26)17-28-30(35)33(31(37)38-28)18-23-10-6-4-7-11-23/h4-17,19,21H,18,20H2,1-3H3/b28-17-
InChIKey
YEBCLKCDFKQZTJ-QRQIAZFYSA-N
Compound name
(5Z)-3-benzyl-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-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

539.1701 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.17738 228.0
[M+Na]+ 562.15932 242.8
[M+NH4]+ 557.20392 234.6
[M+K]+ 578.13326 233.1
[M-H]- 538.16282 236.2
[M+Na-2H]- 560.14477 236.6
[M]+ 539.16955 233.5
[M]- 539.17065 233.5
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.