CID 6879250

478256-35-8

Structural Information

Molecular Formula

C₁₆H₁₂BrFN₄S

SMILES

CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F

InChI

InChI=1S/C16H12BrFN4S/c1-10-3-2-4-11(7-10)15-20-21-16(23)22(15)19-9-12-8-13(17)5-6-14(12)18/h2-9H,1H3,(H,21,23)/b19-9+

InChIKey

OBEWVALZHRDKRX-DJKKODMXSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 389.995 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]+	391.002276	171.3
[M+Na]+	412.984218	186.4
[M-H]-	388.987724	180.0
[M+NH4]+	408.028823	185.9
[M+K]+	428.958158	170.5
[M+H-H2O]+	372.992260	168.6
[M+HCOO]-	434.993201	187.0
[M+CH3COO]-	449.008851	184.6
[M+Na-2H]-	410.969666	173.5
[M]+	389.99445142	190.9
[M]-	389.99554858	190.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.