CID 3057102

73953-66-9

Structural Information

Molecular Formula

C₉H₈BrN₅S

SMILES

C1=CC(=CC(=C1)Br)NC(=S)NC2=NC=NN2

InChI

InChI=1S/C9H8BrN5S/c10-6-2-1-3-7(4-6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16)

InChIKey

GIEDKLOFTJWEST-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 296.96838 Da
Monoisotopic Mass: 2.2
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]+	297.97566	144.7
[M+Na]+	319.95760	156.4
[M-H]-	295.96110	149.7
[M+NH4]+	315.00220	161.2
[M+K]+	335.93154	142.5
[M+H-H2O]+	279.96564	142.8
[M+HCOO]-	341.96658	160.6
[M+CH3COO]-	355.98223	158.1
[M+Na-2H]-	317.94305	150.8
[M]+	296.96783	161.3
[M]-	296.96893	161.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.