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 193.9
[M+Na]+ 415.11992 205.9
[M-H]- 391.12342 201.2
[M+NH4]+ 410.16452 205.6
[M+K]+ 431.09386 198.4
[M+H-H2O]+ 375.12796 184.4
[M+HCOO]- 437.12890 211.0
[M+CH3COO]- 451.14455 204.5
[M+Na-2H]- 413.10537 192.7
[M]+ 392.13015 202.0
[M]- 392.13125 202.0
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.