CID 1985321

609794-87-8

Structural Information

Molecular Formula
C22H19N3O4S
SMILES
CCCOC1=CC=CC=C1/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=CC=C4OC(=O)C)S2
InChI
InChI=1S/C22H19N3O4S/c1-3-12-28-17-10-6-4-8-15(17)13-19-21(27)25-22(30-19)23-20(24-25)16-9-5-7-11-18(16)29-14(2)26/h4-11,13H,3,12H2,1-2H3/b19-13-
InChIKey
LTGKVKSPHCTJJP-UYRXBGFRSA-N
Compound name
[2-[(5Z)-6-oxo-5-[(2-propoxyphenyl)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

421.10962 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11690 199.9
[M+Na]+ 444.09884 214.4
[M+NH4]+ 439.14344 205.6
[M+K]+ 460.07278 208.7
[M-H]- 420.10234 203.4
[M+Na-2H]- 442.08429 206.5
[M]+ 421.10907 203.3
[M]- 421.11017 203.3
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.