CID 6274029

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

Structural Information

Molecular Formula
C24H23N3O5S
SMILES
CCOC1=C(C=CC(=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)OC(C)C)S2)OC(=O)C
InChI
InChI=1S/C24H23N3O5S/c1-5-30-20-12-16(6-11-19(20)32-15(4)28)13-21-23(29)27-24(33-21)25-22(26-27)17-7-9-18(10-8-17)31-14(2)3/h6-14H,5H2,1-4H3/b21-13+
InChIKey
HMVNXQRQNQAAFT-FYJGNVAPSA-N
Compound name
[2-ethoxy-4-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.13583 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.14311 212.1
[M+Na]+ 488.12505 222.4
[M-H]- 464.12855 221.2
[M+NH4]+ 483.16965 221.9
[M+K]+ 504.09899 217.5
[M+H-H2O]+ 448.13309 203.6
[M+HCOO]- 510.13403 227.8
[M+CH3COO]- 524.14968 231.9
[M+Na-2H]- 486.11050 207.3
[M]+ 465.13528 223.7
[M]- 465.13638 223.7
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.