CID 5903533

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

Structural Information

Molecular Formula
C21H16BrN3O4S
SMILES
CCOC1=C(C=CC(=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OC(=O)C
InChI
InChI=1S/C21H16BrN3O4S/c1-3-28-17-10-13(4-9-16(17)29-12(2)26)11-18-20(27)25-21(30-18)23-19(24-25)14-5-7-15(22)8-6-14/h4-11H,3H2,1-2H3/b18-11+
InChIKey
TUVAZKPNJSJVDN-WOJGMQOQSA-N
Compound name
[4-[(E)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.0045 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.01178 197.5
[M+Na]+ 507.99372 212.6
[M-H]- 483.99722 209.3
[M+NH4]+ 503.03832 211.2
[M+K]+ 523.96766 200.4
[M+H-H2O]+ 468.00176 196.8
[M+HCOO]- 530.00270 213.5
[M+CH3COO]- 544.01835 210.5
[M+Na-2H]- 505.97917 197.0
[M]+ 485.00395 225.4
[M]- 485.00505 225.4
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.