CID 1184340

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

Structural Information

Molecular Formula
C21H14BrN3O5S
SMILES
CC(=O)OC1=C(C=C(C=C1Br)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2)OC
InChI
InChI=1S/C21H14BrN3O5S/c1-11(26)30-18-14(22)8-12(9-15(18)29-2)10-16-20(28)25-21(31-16)23-19(27)17(24-25)13-6-4-3-5-7-13/h3-10H,1-2H3/b16-10-
InChIKey
USYVJXCMSMQLSP-YBEGLDIGSA-N
Compound name
[2-bromo-4-[(Z)-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-6-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.98376 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.99104 196.3
[M+Na]+ 521.97298 203.0
[M+NH4]+ 517.01758 198.3
[M+K]+ 537.94692 202.3
[M-H]- 497.97648 198.3
[M+Na-2H]- 519.95843 200.6
[M]+ 498.98321 197.1
[M]- 498.98431 197.1
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.