CID 5861789

617694-61-8

Structural Information

Molecular Formula
C21H20N4O2S
SMILES
CCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2
InChI
InChI=1S/C21H20N4O2S/c1-2-3-6-13-27-17-8-5-4-7-16(17)14-18-20(26)25-21(28-18)23-19(24-25)15-9-11-22-12-10-15/h4-5,7-12,14H,2-3,6,13H2,1H3/b18-14+
InChIKey
USNJYWZVDGQYAM-NBVRZTHBSA-N
Compound name
(5E)-5-[(2-pentoxyphenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1307 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13798 193.0
[M+Na]+ 415.11992 208.6
[M+NH4]+ 410.16452 199.6
[M+K]+ 431.09386 201.3
[M-H]- 391.12342 197.0
[M+Na-2H]- 413.10537 200.8
[M]+ 392.13015 196.8
[M]- 392.13125 196.8
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.