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 231.4
[M+Na]+ 562.15932 239.3
[M-H]- 538.16282 243.5
[M+NH4]+ 557.20392 237.2
[M+K]+ 578.13326 229.7
[M+H-H2O]+ 522.16736 222.1
[M+HCOO]- 584.16830 239.6
[M+CH3COO]- 598.18395 238.0
[M+Na-2H]- 560.14477 221.6
[M]+ 539.16955 235.0
[M]- 539.17065 235.0
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.