CID 2735561

122813-72-3

Structural Information

Molecular Formula

C₉H₁₂BrN₃S

SMILES

CC1=CC(=CC(=C1NC(=S)NN)C)Br

InChI

InChI=1S/C9H12BrN3S/c1-5-3-7(10)4-6(2)8(5)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14)

InChIKey

DILNFZLORSLUJR-UHFFFAOYSA-N

Compound name

1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 272.99353 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]+	274.00081	142.1
[M+Na]+	295.98275	143.1
[M+NH4]+	291.02735	146.8
[M+K]+	311.95669	142.5
[M-H]-	271.98625	144.1
[M+Na-2H]-	293.96820	145.0
[M]+	272.99298	141.8
[M]-	272.99408	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe