CID 2139194

2-bromo-6-methoxy-4-[(e)-(2-(4-methylphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]phenyl acetate

Structural Information

Molecular Formula
C21H16BrN3O4S
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=C(C(=C4)Br)OC(=O)C)OC)/SC3=N2
InChI
InChI=1S/C21H16BrN3O4S/c1-11-4-6-14(7-5-11)19-23-21-25(24-19)20(27)17(30-21)10-13-8-15(22)18(29-12(2)26)16(9-13)28-3/h4-10H,1-3H3/b17-10+
InChIKey
WQRXMQWJTOWJDA-LICLKQGHSA-N
Compound name
[2-bromo-6-methoxy-4-[(E)-[2-(4-methylphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.0045 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.01178 200.4
[M+Na]+ 507.99372 205.8
[M+NH4]+ 503.03832 202.8
[M+K]+ 523.96766 206.4
[M-H]- 483.99722 202.1
[M+Na-2H]- 505.97917 203.1
[M]+ 485.00395 200.9
[M]- 485.00505 200.9
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.