CID 3001768

Chembl40631

Structural Information

Molecular Formula

C₁₄H₁₃BrClN₃S

SMILES

C1=CC=C(C(=C1)CCNC(=S)NC2=NC=C(C=C2)Br)Cl

InChI

InChI=1S/C14H13BrClN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)

InChIKey

HMOKOLAZSNFEDL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 35
Patents: 368.9702 Da
Monoisotopic Mass: 4.1
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]+	369.97748	163.1
[M+Na]+	391.95942	174.3
[M-H]-	367.96292	170.9
[M+NH4]+	387.00402	179.2
[M+K]+	407.93336	158.4
[M+H-H2O]+	351.96746	161.7
[M+HCOO]-	413.96840	175.7
[M+CH3COO]-	427.98405	211.1
[M+Na-2H]-	389.94487	168.4
[M]+	368.96965	183.4
[M]-	368.97075	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe