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]+ 437.164196 205.8
[M+Na]+ 459.146138 217.2
[M-H]- 435.149644 213.1
[M+NH4]+ 454.190743 215.7
[M+K]+ 475.120078 210.0
[M+H-H2O]+ 419.154180 196.1
[M+HCOO]- 481.155121 222.2
[M+CH3COO]- 495.170771 215.5
[M+Na-2H]- 457.131586 203.1
[M]+ 436.15637142 216.1
[M]- 436.15746858 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.