CID 5927240

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

Structural Information

Molecular Formula
C21H15N3O4S
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)CC4=CC=CC=C4)S2
InChI
InChI=1S/C21H15N3O4S/c1-13(25)28-16-9-7-15(8-10-16)12-18-20(27)24-21(29-18)22-19(26)17(23-24)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3/b18-12-
InChIKey
YVFJQTJXLZGECB-PDGQHHTCSA-N
Compound name
[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.07834 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08562 195.6
[M+Na]+ 428.06756 207.8
[M-H]- 404.07106 204.1
[M+NH4]+ 423.11216 205.7
[M+K]+ 444.04150 200.5
[M+H-H2O]+ 388.07560 185.8
[M+HCOO]- 450.07654 212.4
[M+CH3COO]- 464.09219 206.2
[M+Na-2H]- 426.05301 196.3
[M]+ 405.07779 203.1
[M]- 405.07889 203.1
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.