CID 16429280

624723-84-8

Structural Information

Molecular Formula
C33H41N3O3S2
SMILES
CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C33H41N3O3S2/c1-4-5-6-7-8-9-10-11-12-16-21-35-32(37)30(41-33(35)40)23-26-24-36(27-17-14-13-15-18-27)34-31(26)25-19-20-28(38-2)29(22-25)39-3/h13-15,17-20,22-24H,4-12,16,21H2,1-3H3/b30-23-
InChIKey
PTSHIUPRDDOBDH-WMMMYUQOSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.2589 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.26618 247.4
[M+Na]+ 614.24812 258.7
[M+NH4]+ 609.29272 252.0
[M+K]+ 630.22206 248.6
[M-H]- 590.25162 252.3
[M+Na-2H]- 612.23357 251.2
[M]+ 591.25835 251.2
[M]- 591.25945 251.2
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.