CID 2139152

3-[(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
C22H19N3O4S
SMILES
CC(C)OC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=CC=C4)OC(=O)C)/SC3=N2
InChI
InChI=1S/C22H19N3O4S/c1-13(2)28-17-9-7-16(8-10-17)20-23-22-25(24-20)21(27)19(30-22)12-15-5-4-6-18(11-15)29-14(3)26/h4-13H,1-3H3/b19-12+
InChIKey
HFJQDUCPXOGGTR-XDHOZWIPSA-N
Compound name
[3-[(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

421.10962 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11690 198.7
[M+Na]+ 444.09884 212.9
[M+NH4]+ 439.14344 204.4
[M+K]+ 460.07278 208.1
[M-H]- 420.10234 202.1
[M+Na-2H]- 442.08429 205.2
[M]+ 421.10907 202.1
[M]- 421.11017 202.1
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.