CID 5923785

623935-74-0

Structural Information

Molecular Formula
C26H25N3O4S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)C5=CC=CC=C5)OC
InChI
InChI=1S/C26H25N3O4S2/c1-31-21-11-10-17(13-22(21)32-2)24-18(15-29(27-24)19-7-4-3-5-8-19)14-23-25(30)28(26(34)35-23)16-20-9-6-12-33-20/h3-5,7-8,10-11,13-15,20H,6,9,12,16H2,1-2H3/b23-14-
InChIKey
RUKZEXGTQSONMP-UCQKPKSFSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.12866 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.13594 220.6
[M+Na]+ 530.11788 229.9
[M-H]- 506.12138 234.8
[M+NH4]+ 525.16248 228.9
[M+K]+ 546.09182 224.5
[M+H-H2O]+ 490.12592 214.7
[M+HCOO]- 552.12686 229.9
[M+CH3COO]- 566.14251 229.2
[M+Na-2H]- 528.10333 209.6
[M]+ 507.12811 225.8
[M]- 507.12921 225.8
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.