CID 16429034

623935-88-6

Structural Information

Molecular Formula
C28H31N3O3S2
SMILES
CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C28H31N3O3S2/c1-4-5-6-7-11-16-30-27(32)25(36-28(30)35)18-21-19-31(22-12-9-8-10-13-22)29-26(21)20-14-15-23(33-2)24(17-20)34-3/h8-10,12-15,17-19H,4-7,11,16H2,1-3H3/b25-18-
InChIKey
UNCICOHSZSLAIG-BWAHOGKJSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.18066 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.18794 227.8
[M+Na]+ 544.16988 240.2
[M+NH4]+ 539.21448 233.2
[M+K]+ 560.14382 231.0
[M-H]- 520.17338 233.0
[M+Na-2H]- 542.15533 232.7
[M]+ 521.18011 231.9
[M]- 521.18121 231.9
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.