CID 2735620

2646-30-2

Structural Information

Molecular Formula

C₇H₇BrN₂S

SMILES

C1=CC(=CC=C1NC(=S)N)Br

InChI

InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

InChIKey

MRVQULNOKCOGHC-UHFFFAOYSA-N

Compound name

(4-bromophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 146
Patents: 229.95132 Da
Monoisotopic Mass: 2.6
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]+	230.95860	128.6
[M+Na]+	252.94054	130.5
[M+NH4]+	247.98514	134.1
[M+K]+	268.91448	129.8
[M-H]-	228.94404	130.5
[M+Na-2H]-	250.92599	132.8
[M]+	229.95077	128.5
[M]-	229.95187	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe