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 205.9
[M+Na]+ 458.11449 218.4
[M-H]- 434.11799 215.4
[M+NH4]+ 453.15909 217.5
[M+K]+ 474.08843 212.2
[M+H-H2O]+ 418.12253 197.7
[M+HCOO]- 480.12347 222.8
[M+CH3COO]- 494.13912 216.6
[M+Na-2H]- 456.09994 201.4
[M]+ 435.12472 216.8
[M]- 435.12582 216.8
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.