CID 5912279

3-[(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=CC(=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C19H12BrN3O3S/c1-11(24)26-15-4-2-3-12(9-15)10-16-18(25)23-19(27-16)21-17(22-23)13-5-7-14(20)8-6-13/h2-10H,1H3/b16-10+
InChIKey
QLDGDLMCFOVESF-MHWRWJLKSA-N
Compound name
[3-[(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 186.6
[M+Na]+ 463.96749 202.4
[M-H]- 439.97099 198.5
[M+NH4]+ 459.01209 202.0
[M+K]+ 479.94143 189.8
[M+H-H2O]+ 423.97553 186.3
[M+HCOO]- 485.97647 203.3
[M+CH3COO]- 499.99212 200.4
[M+Na-2H]- 461.95294 187.4
[M]+ 440.97772 212.4
[M]- 440.97882 212.4
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.