CID 5914545

378757-85-8

Structural Information

Molecular Formula
C31H37N3O2S2
SMILES
CCCCC(CC)CN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OCCCC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C31H37N3O2S2/c1-4-7-12-23(6-3)21-33-30(35)28(38-31(33)37)20-25-22-34(26-13-10-9-11-14-26)32-29(25)24-15-17-27(18-16-24)36-19-8-5-2/h9-11,13-18,20,22-23H,4-8,12,19,21H2,1-3H3/b28-20-
InChIKey
BWTWDAIKKYFIGN-RRAHZORUSA-N
Compound name
(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.2327 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.23998 234.2
[M+Na]+ 570.22192 245.8
[M+NH4]+ 565.26652 239.6
[M+K]+ 586.19586 236.2
[M-H]- 546.22542 239.4
[M+Na-2H]- 568.20737 239.0
[M]+ 547.23215 238.2
[M]- 547.23325 238.2
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.