CID 3001773

Hi-242

Structural Information

Molecular Formula

C₁₄H₁₃BrFN₃S

SMILES

C1=CC(=CC=C1CCNC(=S)NC2=NC=C(C=C2)Br)F

InChI

InChI=1S/C14H13BrFN3S/c15-11-3-6-13(18-9-11)19-14(20)17-8-7-10-1-4-12(16)5-2-10/h1-6,9H,7-8H2,(H2,17,18,19,20)

InChIKey

SDMLMNPOMWSLBF-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-[2-(4-fluorophenyl)ethyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 43
Patents: 352.99976 Da
Monoisotopic Mass: 3.5
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]+	354.00704	161.5
[M+Na]+	375.98898	171.8
[M-H]-	351.99248	168.0
[M+NH4]+	371.03358	177.1
[M+K]+	391.96292	157.0
[M+H-H2O]+	335.99702	158.3
[M+HCOO]-	397.99796	177.4
[M+CH3COO]-	412.01361	210.2
[M+Na-2H]-	373.97443	166.4
[M]+	352.99921	178.9
[M]-	353.00031	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe