CID 1895444

329934-69-2

Structural Information

Molecular Formula
C14H10N6O2S5
SMILES
C1=CSC(=N1)NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=NC=CS3)C#N
InChI
InChI=1S/C14H10N6O2S5/c15-5-8-11(25-6-9(21)18-13-16-1-3-23-13)20-27-12(8)26-7-10(22)19-14-17-2-4-24-14/h1-4H,6-7H2,(H,16,18,21)(H,17,19,22)
InChIKey
CUIPLPVSEYODCD-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

453.94687 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.95415 214.6
[M+Na]+ 476.93609 227.0
[M-H]- 452.93959 219.0
[M+NH4]+ 471.98069 224.0
[M+K]+ 492.91003 219.3
[M+H-H2O]+ 436.94413 204.3
[M+HCOO]- 498.94507 211.7
[M+CH3COO]- 512.96072 219.7
[M+Na-2H]- 474.92154 212.8
[M]+ 453.94632 210.4
[M]- 453.94742 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.