CID 2190769

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

Structural Information

Molecular Formula
C16H12BrN3O5S
SMILES
CC1=NN2C(=O)/C(=C/C3=CC(=C(C(=C3)Br)OC(=O)C)OC)/SC2=NC1=O
InChI
InChI=1S/C16H12BrN3O5S/c1-7-14(22)18-16-20(19-7)15(23)12(26-16)6-9-4-10(17)13(25-8(2)21)11(5-9)24-3/h4-6H,1-3H3/b12-6-
InChIKey
YOXDZOIXMFYWRJ-SDQBBNPISA-N
Compound name
[2-bromo-6-methoxy-4-[(Z)-(6-methyl-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

436.9681 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.97538 177.2
[M+Na]+ 459.95732 193.8
[M-H]- 435.96082 186.0
[M+NH4]+ 455.00192 191.3
[M+K]+ 475.93126 181.5
[M+H-H2O]+ 419.96536 176.3
[M+HCOO]- 481.96630 192.6
[M+CH3COO]- 495.98195 220.3
[M+Na-2H]- 457.94277 179.5
[M]+ 436.96755 205.9
[M]- 436.96865 205.9
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.