CID 6242273

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

Structural Information

Molecular Formula
C19H12BrN3O3S
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C19H12BrN3O3S/c1-11(24)26-15-8-2-12(3-9-15)10-16-18(25)23-19(27-16)21-17(22-23)13-4-6-14(20)7-5-13/h2-10H,1H3/b16-10+
InChIKey
LSKXYLBENRLCKF-MHWRWJLKSA-N
Compound name
[4-[(E)-[2-(4-bromophenyl)-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

440.97827 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.98555 187.4
[M+Na]+ 463.96749 193.0
[M+NH4]+ 459.01209 190.6
[M+K]+ 479.94143 193.4
[M-H]- 439.97099 189.4
[M+Na-2H]- 461.95294 191.5
[M]+ 440.97772 188.0
[M]- 440.97882 188.0
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.