CID 135630605

478255-73-1

Structural Information

Molecular Formula

C₁₆H₁₃BrN₄OS

SMILES

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

InChI

InChI=1S/C16H13BrN4OS/c1-10-3-2-4-11(7-10)15-19-20-16(23)21(15)18-9-12-8-13(17)5-6-14(12)22/h2-9,22H,1H3,(H,20,23)/b18-9+

InChIKey

JZCIEUVLXAOULV-GIJQJNRQSA-N

Compound name

4-[(E)-(5-bromo-2-hydroxyphenyl)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: 387.99933 Da
Monoisotopic Mass: 4.0
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]+	389.006606	170.9
[M+Na]+	410.988548	185.1
[M-H]-	386.992054	179.6
[M+NH4]+	406.033153	184.8
[M+K]+	426.962488	169.5
[M+H-H2O]+	370.996590	169.1
[M+HCOO]-	432.997531	186.3
[M+CH3COO]-	447.013181	183.9
[M+Na-2H]-	408.973996	173.5
[M]+	387.99878142	190.9
[M]-	387.99987858	190.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.