CID 1309290

4-[(z)-(3,7-dioxo-6-phenyl-7h-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3h)-ylidene)methyl]-2,6-dimethylphenyl acetate

Structural Information

Molecular Formula
C22H17N3O4S
SMILES
CC1=CC(=CC(=C1OC(=O)C)C)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C22H17N3O4S/c1-12-9-15(10-13(2)19(12)29-14(3)26)11-17-21(28)25-22(30-17)23-20(27)18(24-25)16-7-5-4-6-8-16/h4-11H,1-3H3/b17-11-
InChIKey
DZCHSCBDEMBJOM-BOPFTXTBSA-N
Compound name
[4-[(Z)-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.09396 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10124 199.5
[M+Na]+ 442.08318 216.7
[M+NH4]+ 437.12778 205.2
[M+K]+ 458.05712 208.8
[M-H]- 418.08668 203.7
[M+Na-2H]- 440.06863 207.2
[M]+ 419.09341 203.7
[M]- 419.09451 203.7
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.