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 200.5
[M+Na]+ 442.08318 213.7
[M-H]- 418.08668 209.5
[M+NH4]+ 437.12778 210.5
[M+K]+ 458.05712 206.4
[M+H-H2O]+ 402.09122 190.9
[M+HCOO]- 464.09216 216.7
[M+CH3COO]- 478.10781 211.2
[M+Na-2H]- 440.06863 199.3
[M]+ 419.09341 209.1
[M]- 419.09451 209.1
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.