CID 3002343

Chembl63222

Structural Information

Molecular Formula

C₁₄H₂₀BrN₃S

SMILES

C[C@@H](C1CCCCC1)NC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C14H20BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m0/s1

InChIKey

WMMABLBMGCIGSP-JTQLQIEISA-N

Compound name

1-(5-bromopyridin-2-yl)-3-[(1S)-1-cyclohexylethyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 341.05612 Da
Monoisotopic Mass: 4.3
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]+	342.06340	163.0
[M+Na]+	364.04534	169.2
[M-H]-	340.04884	169.4
[M+NH4]+	359.08994	178.6
[M+K]+	380.01928	156.1
[M+H-H2O]+	324.05338	160.8
[M+HCOO]-	386.05432	174.9
[M+CH3COO]-	400.06997	208.5
[M+Na-2H]-	362.03079	165.4
[M]+	341.05557	176.5
[M]-	341.05667	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe