CID 5904727

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

Structural Information

Molecular Formula
C21H17N3O4S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)C(=O)OC)/SC3=N2
InChI
InChI=1S/C21H17N3O4S/c1-3-28-16-10-8-14(9-11-16)18-22-21-24(23-18)19(25)17(29-21)12-13-4-6-15(7-5-13)20(26)27-2/h4-12H,3H2,1-2H3/b17-12+
InChIKey
QDFDEZZXUMKARJ-SFQUDFHCSA-N
Compound name
methyl 4-[(E)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.09396 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10124 196.8
[M+Na]+ 430.08318 208.7
[M-H]- 406.08668 206.0
[M+NH4]+ 425.12778 209.1
[M+K]+ 446.05712 202.9
[M+H-H2O]+ 390.09122 188.4
[M+HCOO]- 452.09216 214.6
[M+CH3COO]- 466.10781 207.9
[M+Na-2H]- 428.06863 194.6
[M]+ 407.09341 206.3
[M]- 407.09451 206.3
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.