CID 2129795

307953-05-5

Structural Information

Molecular Formula
C23H23N3OS3
SMILES
CCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C23H23N3OS3/c1-2-3-4-8-13-25-22(27)20(30-23(25)28)15-17-16-26(18-10-6-5-7-11-18)24-21(17)19-12-9-14-29-19/h5-7,9-12,14-16H,2-4,8,13H2,1H3/b20-15-
InChIKey
JSQIQVYGKQHRDE-HKWRFOASSA-N
Compound name
(5Z)-3-hexyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1003 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.10758 207.0
[M+Na]+ 476.08952 219.5
[M-H]- 452.09302 217.4
[M+NH4]+ 471.13412 219.9
[M+K]+ 492.06346 210.4
[M+H-H2O]+ 436.09756 201.8
[M+HCOO]- 498.09850 215.0
[M+CH3COO]- 512.11415 216.5
[M+Na-2H]- 474.07497 197.5
[M]+ 453.09975 212.4
[M]- 453.10085 212.4
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.