CID 2139239

4-[(e)-(2-(4-ethoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-2,6-dimethylphenyl acetate

Structural Information

Molecular Formula
C23H21N3O4S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=C(C(=C4)C)OC(=O)C)C)/SC3=N2
InChI
InChI=1S/C23H21N3O4S/c1-5-29-18-8-6-17(7-9-18)21-24-23-26(25-21)22(28)19(31-23)12-16-10-13(2)20(14(3)11-16)30-15(4)27/h6-12H,5H2,1-4H3/b19-12+
InChIKey
YAAZZGSKGGSVKS-XDHOZWIPSA-N
Compound name
[4-[(E)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.12527 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13255 205.8
[M+Na]+ 458.11449 220.8
[M+NH4]+ 453.15909 211.4
[M+K]+ 474.08843 215.2
[M-H]- 434.11799 209.4
[M+Na-2H]- 456.09994 211.6
[M]+ 435.12472 209.4
[M]- 435.12582 209.4
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.