CID 5917581

624724-29-4

Structural Information

Molecular Formula
C31H29N3O2S2
SMILES
CC(C)COC1=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/c1-21(2)20-36-27-16-14-24(15-17-27)29-25(19-33(32-29)26-12-8-5-9-13-26)18-28-30(35)34(31(37)38-28)22(3)23-10-6-4-7-11-23/h4-19,21-22H,20H2,1-3H3/b28-18-
InChIKey
GBQFUXKNDRBCLK-VEILYXNESA-N
Compound name
(5Z)-5-[[3-[4-(2-methylpropoxy)phenyl]-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

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.17738 225.3
[M+Na]+ 562.15932 239.4
[M+NH4]+ 557.20392 231.8
[M+K]+ 578.13326 230.5
[M-H]- 538.16282 233.2
[M+Na-2H]- 560.14477 234.1
[M]+ 539.16955 230.6
[M]- 539.17065 230.6
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.