CID 2186137

(5e)-5-[2-(allyloxy)benzylidene]-2-(4-propoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C23H21N3O3S
SMILES
CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=CC=C4OCC=C)/SC3=N2
InChI
InChI=1S/C23H21N3O3S/c1-3-13-28-18-11-9-16(10-12-18)21-24-23-26(25-21)22(27)20(30-23)15-17-7-5-6-8-19(17)29-14-4-2/h4-12,15H,2-3,13-14H2,1H3/b20-15+
InChIKey
JGVOXXFQVLVNDL-HMMYKYKNSA-N
Compound name
(5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(4-propoxyphenyl)-[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

419.13037 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13765 202.2
[M+Na]+ 442.11959 214.0
[M-H]- 418.12309 210.8
[M+NH4]+ 437.16419 214.1
[M+K]+ 458.09353 206.4
[M+H-H2O]+ 402.12763 193.2
[M+HCOO]- 464.12857 220.2
[M+CH3COO]- 478.14422 212.7
[M+Na-2H]- 440.10504 199.7
[M]+ 419.12982 211.5
[M]- 419.13092 211.5
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.