CID 16729022

Chembl231420

Structural Information

Molecular Formula

C₁₄H₁₂BrN₃OS

SMILES

C1=CC=C(C=C1)/C(=N\NC(=S)NO)/C2=CC=C(C=C2)Br

InChI

InChI=1S/C14H12BrN3OS/c15-12-8-6-11(7-9-12)13(16-17-14(20)18-19)10-4-2-1-3-5-10/h1-9,19H,(H2,17,18,20)/b16-13+

InChIKey

CRWMOQNCUPYLTH-DTQAZKPQSA-N

Compound name

1-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-hydroxythiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 348.98846 Da
Monoisotopic Mass: 3.7
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]+	349.995736	161.4
[M+Na]+	371.977678	169.5
[M-H]-	347.981184	169.9
[M+NH4]+	367.022283	177.4
[M+K]+	387.951618	155.6
[M+H-H2O]+	331.985720	158.6
[M+HCOO]-	393.986661	179.5
[M+CH3COO]-	408.002311	210.4
[M+Na-2H]-	369.963126	166.8
[M]+	348.98791142	177.9
[M]-	348.98900858	177.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.