CID 6167699

307953-10-2

Structural Information

Molecular Formula
C25H25N3OS2
SMILES
CCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C25H25N3OS2/c1-2-3-4-11-16-27-24(29)22(31-25(27)30)17-20-18-28(21-14-9-6-10-15-21)26-23(20)19-12-7-5-8-13-19/h5-10,12-15,17-18H,2-4,11,16H2,1H3/b22-17-
InChIKey
GDWVFUBUKLCCAI-XLNRJJMWSA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1439 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15118 206.9
[M+Na]+ 470.13312 220.3
[M+NH4]+ 465.17772 214.0
[M+K]+ 486.10706 210.4
[M-H]- 446.13662 213.0
[M+Na-2H]- 468.11857 213.7
[M]+ 447.14335 211.5
[M]- 447.14445 211.5
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.