CID 3661877

477313-49-8

Structural Information

Molecular Formula
C24H16N8O2S5
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)CSC3=C(C(=NS3)SCC(=O)NC4=NN=C(S4)C5=CC=CC=C5)C#N
InChI
InChI=1S/C24H16N8O2S5/c25-11-16-21(35-12-17(33)26-23-30-28-19(37-23)14-7-3-1-4-8-14)32-39-22(16)36-13-18(34)27-24-31-29-20(38-24)15-9-5-2-6-10-15/h1-10H,12-13H2,(H,26,30,33)(H,27,31,34)
InChIKey
OSNOUVMTJQIPPB-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.0 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.00728 238.0
[M+Na]+ 630.98922 251.1
[M-H]- 606.99272 244.4
[M+NH4]+ 626.03382 240.7
[M+K]+ 646.96316 240.8
[M+H-H2O]+ 590.99726 228.7
[M+HCOO]- 652.99820 234.7
[M+CH3COO]- 667.01385 241.2
[M+Na-2H]- 628.97467 236.9
[M]+ 607.99945 234.1
[M]- 608.00055 234.1
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.