CID 3002940

Schembl6763174

Structural Information

Molecular Formula

C₁₄H₁₄ClN₃OS

SMILES

C1=CC=C(C=C1)OCCNC(=S)NC2=NC=C(C=C2)Cl

InChI

InChI=1S/C14H14ClN3OS/c15-11-6-7-13(17-10-11)18-14(20)16-8-9-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,16,17,18,20)

InChIKey

HYLLBKYNISGKTN-UHFFFAOYSA-N

Compound name

1-(5-chloropyridin-2-yl)-3-(2-phenoxyethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 307.0546 Da
Monoisotopic Mass: 3.1
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]+	308.06188	166.1
[M+Na]+	330.04382	172.9
[M-H]-	306.04732	171.2
[M+NH4]+	325.08842	180.2
[M+K]+	346.01776	166.4
[M+H-H2O]+	290.05186	158.3
[M+HCOO]-	352.05280	180.9
[M+CH3COO]-	366.06845	203.7
[M+Na-2H]-	328.02927	170.2
[M]+	307.05405	168.8
[M]-	307.05515	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe