CID 16429032

623935-85-3

Structural Information

Molecular Formula
C26H27N3O3S2
SMILES
CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C26H27N3O3S2/c1-4-5-9-14-28-25(30)23(34-26(28)33)16-19-17-29(20-10-7-6-8-11-20)27-24(19)18-12-13-21(31-2)22(15-18)32-3/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3/b23-16-
InChIKey
SRPCPYOJUSPSCE-KQWNVCNZSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.14938 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.15666 219.8
[M+Na]+ 516.13860 232.7
[M+NH4]+ 511.18320 225.6
[M+K]+ 532.11254 223.9
[M-H]- 492.14210 225.1
[M+Na-2H]- 514.12405 225.2
[M]+ 493.14883 224.0
[M]- 493.14993 224.0
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.