CID 6878621

478254-49-8

Structural Information

Molecular Formula

C₁₅H₉BrClFN₄S

SMILES

C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F)Cl

InChI

InChI=1S/C15H9BrClFN4S/c16-10-5-6-13(18)9(7-10)8-19-22-14(20-21-15(22)23)11-3-1-2-4-12(11)17/h1-8H,(H,21,23)/b19-8+

InChIKey

QDNMTHQASXJLAR-UFWORHAWSA-N

Compound name

4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 409.9404 Da
Monoisotopic Mass: 4.7
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]+	410.947676	172.0
[M+Na]+	432.929618	188.3
[M-H]-	408.933124	180.7
[M+NH4]+	427.974223	186.7
[M+K]+	448.903558	171.4
[M+H-H2O]+	392.937660	169.8
[M+HCOO]-	454.938601	183.5
[M+CH3COO]-	468.954251	185.4
[M+Na-2H]-	430.915066	174.4
[M]+	409.93985142	193.2
[M]-	409.94094858	193.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.