CID 2735618

5391-30-0

Structural Information

Molecular Formula

C₇H₇BrN₂S

SMILES

C1=CC=C(C(=C1)NC(=S)N)Br

InChI

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

InChIKey

QIGMVYSPXPXCPN-UHFFFAOYSA-N

Compound name

(2-bromophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 82
Patents: 229.95132 Da
Monoisotopic Mass: 1.4
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]+	230.95860	132.0
[M+Na]+	252.94054	143.0
[M-H]-	228.94404	138.0
[M+NH4]+	247.98514	153.3
[M+K]+	268.91448	130.0
[M+H-H2O]+	212.94858	131.2
[M+HCOO]-	274.94952	149.9
[M+CH3COO]-	288.96517	188.7
[M+Na-2H]-	250.92599	137.5
[M]+	229.95077	148.3
[M]-	229.95187	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe