CID 1977709

2-{(5e)-6-oxo-5-[2-(pentyloxy)benzylidene]-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl}phenyl acetate

Structural Information

Molecular Formula
C24H23N3O4S
SMILES
CCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4OC(=O)C)S2
InChI
InChI=1S/C24H23N3O4S/c1-3-4-9-14-30-19-12-7-5-10-17(19)15-21-23(29)27-24(32-21)25-22(26-27)18-11-6-8-13-20(18)31-16(2)28/h5-8,10-13,15H,3-4,9,14H2,1-2H3/b21-15+
InChIKey
DSGPCOKNHRAGGG-RCCKNPSSSA-N
Compound name
[2-[(5E)-6-oxo-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.14093 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14821 209.5
[M+Na]+ 472.13015 220.0
[M-H]- 448.13365 218.2
[M+NH4]+ 467.17475 220.0
[M+K]+ 488.10409 213.6
[M+H-H2O]+ 432.13819 200.5
[M+HCOO]- 494.13913 226.3
[M+CH3COO]- 508.15478 219.3
[M+Na-2H]- 470.11560 205.9
[M]+ 449.14038 219.9
[M]- 449.14148 219.9
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.