CID 2139117

624724-50-1

Structural Information

Molecular Formula
C24H23N3O2S2
SMILES
CCOCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C24H23N3O2S2/c1-2-29-15-9-14-26-23(28)21(31-24(26)30)16-19-17-27(20-12-7-4-8-13-20)25-22(19)18-10-5-3-6-11-18/h3-8,10-13,16-17H,2,9,14-15H2,1H3/b21-16-
InChIKey
GPPVVTOTOPATDR-PGMHBOJBSA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.12317 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.13045 208.0
[M+Na]+ 472.11239 217.5
[M-H]- 448.11589 217.5
[M+NH4]+ 467.15699 218.0
[M+K]+ 488.08633 208.8
[M+H-H2O]+ 432.12043 199.7
[M+HCOO]- 494.12137 218.2
[M+CH3COO]- 508.13702 216.6
[M+Na-2H]- 470.09784 200.4
[M]+ 449.12262 212.1
[M]- 449.12372 212.1
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.