CID 1980974

609794-91-4

Structural Information

Molecular Formula
C23H24N4O3S
SMILES
CCCCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CN=CC=C4)S2)OCC
InChI
InChI=1S/C23H24N4O3S/c1-3-5-6-12-30-18-10-9-16(13-19(18)29-4-2)14-20-22(28)27-23(31-20)25-21(26-27)17-8-7-11-24-15-17/h7-11,13-15H,3-6,12H2,1-2H3/b20-14-
InChIKey
GVHYDBKCJRNCLQ-ZHZULCJRSA-N
Compound name
(5Z)-5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.15692 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.16420 205.8
[M+Na]+ 459.14614 217.2
[M-H]- 435.14964 213.1
[M+NH4]+ 454.19074 215.7
[M+K]+ 475.12008 210.0
[M+H-H2O]+ 419.15418 196.1
[M+HCOO]- 481.15512 222.2
[M+CH3COO]- 495.17077 215.5
[M+Na-2H]- 457.13159 203.1
[M]+ 436.15637 216.1
[M]- 436.15747 216.1
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.