CID 2060652

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

Structural Information

Molecular Formula
C20H13N3O4S
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C20H13N3O4S/c1-12(24)27-15-9-7-13(8-10-15)11-16-19(26)23-20(28-16)21-18(25)17(22-23)14-5-3-2-4-6-14/h2-11H,1H3/b16-11+
InChIKey
FQRSTLIIVJRPEF-LFIBNONCSA-N
Compound name
[4-[(E)-(3,7-dioxo-6-phenyl-[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

391.06268 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.06996 191.3
[M+Na]+ 414.05190 204.0
[M-H]- 390.05540 200.0
[M+NH4]+ 409.09650 202.0
[M+K]+ 430.02584 196.9
[M+H-H2O]+ 374.05994 181.7
[M+HCOO]- 436.06088 208.4
[M+CH3COO]- 450.07653 202.3
[M+Na-2H]- 412.03735 192.5
[M]+ 391.06213 198.5
[M]- 391.06323 198.5
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.