CID 9639455

613249-86-8

Structural Information

Molecular Formula

C₁₇H₁₄BrFN₄OS

SMILES

CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F

InChI

InChI=1S/C17H14BrFN4OS/c1-2-24-14-5-3-4-11(9-14)16-21-22-17(25)23(16)20-10-12-8-13(18)6-7-15(12)19/h3-10H,2H2,1H3,(H,22,25)/b20-10+

InChIKey

XCSYUYVTPUDFQZ-KEBDBYFISA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 420.00558 Da
Monoisotopic Mass: 4.4
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]+	421.012856	178.2
[M+Na]+	442.994798	192.5
[M-H]-	418.998304	186.7
[M+NH4]+	438.039403	191.5
[M+K]+	458.968738	177.0
[M+H-H2O]+	403.002840	175.1
[M+HCOO]-	465.003781	193.7
[M+CH3COO]-	479.019431	190.9
[M+Na-2H]-	440.980246	180.1
[M]+	420.00503142	199.3
[M]-	420.00612858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.