CID 4011538

66644-79-9

Structural Information

Molecular Formula

C₈H₉BrN₂S

SMILES

CC1=CC(=C(C=C1)NC(=S)N)Br

InChI

InChI=1S/C8H9BrN2S/c1-5-2-3-7(6(9)4-5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)

InChIKey

QBTARKBNALVKLA-UHFFFAOYSA-N

Compound name

(2-bromo-4-methylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 243.96698 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]+	244.97426	136.2
[M+Na]+	266.95620	147.6
[M-H]-	242.95970	142.4
[M+NH4]+	262.00080	157.3
[M+K]+	282.93014	134.4
[M+H-H2O]+	226.96424	135.4
[M+HCOO]-	288.96518	153.8
[M+CH3COO]-	302.98083	192.6
[M+Na-2H]-	264.94165	140.6
[M]+	243.96643	153.2
[M]-	243.96753	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe