CID 24842044

Brn 5676269

Structural Information

Molecular Formula
C28H25ClN4O2S2
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)NCN4C(=O)/C(=C\C5=CC=C(C=C5)Cl)/SC4=S
InChI
InChI=1S/C28H25ClN4O2S2/c29-22-10-6-20(7-11-22)18-25-27(35)33(28(36)37-25)19-30-23-12-8-21(9-13-23)26(34)32-16-14-31(15-17-32)24-4-2-1-3-5-24/h1-13,18,30H,14-17,19H2/b25-18+
InChIKey
FUPKCLIEEFKLDV-XIEYBQDHSA-N
Compound name
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-phenylpiperazine-1-carbonyl)anilino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1107 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.11798 227.6
[M+Na]+ 571.09992 233.4
[M-H]- 547.10342 237.8
[M+NH4]+ 566.14452 231.0
[M+K]+ 587.07386 222.7
[M+H-H2O]+ 531.10796 217.5
[M+HCOO]- 593.10890 228.2
[M+CH3COO]- 607.12455 232.4
[M+Na-2H]- 569.08537 220.8
[M]+ 548.11015 225.9
[M]- 548.11125 225.9
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.