CID 19856914

[(4-bromophenyl)methyl]thiourea

Structural Information

Molecular Formula

C₈H₉BrN₂S

SMILES

C1=CC(=CC=C1CNC(=S)N)Br

InChI

InChI=1S/C8H9BrN2S/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)

InChIKey

QGVQYFXSPFPZCX-UHFFFAOYSA-N

Compound name

(4-bromophenyl)methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 243.96698 Da
Monoisotopic Mass: 1.8
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]+	244.97426	136.4
[M+Na]+	266.95620	147.0
[M-H]-	242.95970	142.2
[M+NH4]+	262.00080	157.2
[M+K]+	282.93014	133.7
[M+H-H2O]+	226.96424	135.4
[M+HCOO]-	288.96518	154.0
[M+CH3COO]-	302.98083	191.5
[M+Na-2H]-	264.94165	141.4
[M]+	243.96643	153.0
[M]-	243.96753	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe