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 208.5
[M+Na]+ 470.13312 218.0
[M-H]- 446.13662 217.9
[M+NH4]+ 465.17772 218.8
[M+K]+ 486.10706 208.5
[M+H-H2O]+ 430.14116 200.1
[M+HCOO]- 492.14210 218.3
[M+CH3COO]- 506.15775 217.0
[M+Na-2H]- 468.11857 200.2
[M]+ 447.14335 211.7
[M]- 447.14445 211.7
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.