CID 6268645

623935-29-5

Structural Information

Molecular Formula
C31H27N3O4S2
SMILES
CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6
InChI
InChI=1S/C31H27N3O4S2/c1-2-3-15-36-25-12-10-22(11-13-25)29-23(19-34(32-29)24-7-5-4-6-8-24)17-28-30(35)33(31(39)40-28)18-21-9-14-26-27(16-21)38-20-37-26/h4-14,16-17,19H,2-3,15,18,20H2,1H3/b28-17-
InChIKey
URKOPHAVGVPHRW-QRQIAZFYSA-N
Compound name
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-butoxyphenyl)-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

569.1443 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.15158 230.4
[M+Na]+ 592.13352 244.7
[M+NH4]+ 587.17812 236.7
[M+K]+ 608.10746 238.1
[M-H]- 568.13702 240.4
[M+Na-2H]- 590.11897 236.1
[M]+ 569.14375 236.3
[M]- 569.14485 236.3
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.