CID 6242273

606960-55-8

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	441.985546	186.6
[M+Na]+	463.967488	202.4
[M-H]-	439.970994	198.5
[M+NH4]+	459.012093	202.0
[M+K]+	479.941428	189.8
[M+H-H2O]+	423.975530	186.3
[M+HCOO]-	485.976471	203.3
[M+CH3COO]-	499.992121	200.4
[M+Na-2H]-	461.952936	187.4
[M]+	440.97772142	212.4
[M]-	440.97881858	212.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.