CID 16429029

623935-72-8

Structural Information

Molecular Formula
C25H25N3O3S2
SMILES
CC(C)CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C25H25N3O3S2/c1-16(2)14-27-24(29)22(33-25(27)32)13-18-15-28(19-8-6-5-7-9-19)26-23(18)17-10-11-20(30-3)21(12-17)31-4/h5-13,15-16H,14H2,1-4H3/b22-13-
InChIKey
LQDCUIVTUKKKJD-XKZIYDEJSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.13373 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.14101 214.8
[M+Na]+ 502.12295 227.4
[M+NH4]+ 497.16755 220.6
[M+K]+ 518.09689 219.8
[M-H]- 478.12645 219.9
[M+Na-2H]- 500.10840 220.2
[M]+ 479.13318 218.9
[M]- 479.13428 218.9
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.