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]+ 406.085616 195.6
[M+Na]+ 428.067558 207.8
[M-H]- 404.071064 204.1
[M+NH4]+ 423.112163 205.7
[M+K]+ 444.041498 200.5
[M+H-H2O]+ 388.075600 185.8
[M+HCOO]- 450.076541 212.4
[M+CH3COO]- 464.092191 206.2
[M+Na-2H]- 426.053006 196.3
[M]+ 405.07779142 203.1
[M]- 405.07888858 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.