CID 148198

200484-11-3

Structural Information

Molecular Formula

C₁₉H₂₂ClN₅O

SMILES

C1=CC(=CC=C1OCCCCCCN=C(NC#N)NC2=CC=NC=C2)Cl

InChI

InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

InChIKey

BOIPLTNGIAPDBY-UHFFFAOYSA-N

Compound name

2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 71
References: 876
Patents: 371.15128 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]+	372.158556	190.1
[M+Na]+	394.140498	196.1
[M-H]-	370.144004	193.4
[M+NH4]+	389.185103	199.5
[M+K]+	410.114438	189.4
[M+H-H2O]+	354.148540	173.5
[M+HCOO]-	416.149481	206.8
[M+CH3COO]-	430.165131	230.9
[M+Na-2H]-	392.125946	193.7
[M]+	371.15073142	187.5
[M]-	371.15182858	187.5

Literature stripe

literature stripe

Patent stripe

patents stripe