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]+ 420.137646 202.2
[M+Na]+ 442.119588 214.0
[M-H]- 418.123094 210.8
[M+NH4]+ 437.164193 214.1
[M+K]+ 458.093528 206.4
[M+H-H2O]+ 402.127630 193.2
[M+HCOO]- 464.128571 220.2
[M+CH3COO]- 478.144221 212.7
[M+Na-2H]- 440.105036 199.7
[M]+ 419.12982142 211.5
[M]- 419.13091858 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.