CID 37972734

1158560-99-6

Structural Information

Molecular Formula

C₁₈H₁₆ClN₃O

SMILES

C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)Cl

InChI

InChI=1S/C18H16ClN3O/c19-16-15(4-3-11-21-16)17(23)22-14-7-5-13(6-8-14)18(12-20)9-1-2-10-18/h3-8,11H,1-2,9-10H2,(H,22,23)

InChIKey

NNVQLPWHPGZQRG-UHFFFAOYSA-N

Compound name

2-chloro-N-[4-(1-cyanocyclopentyl)phenyl]pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.09818 Da
Monoisotopic Mass: 3.7
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]+	326.10546	181.0
[M+Na]+	348.08740	190.9
[M-H]-	324.09090	186.9
[M+NH4]+	343.13200	195.5
[M+K]+	364.06134	181.3
[M+H-H2O]+	308.09544	165.9
[M+HCOO]-	370.09638	194.5
[M+CH3COO]-	384.11203	189.8
[M+Na-2H]-	346.07285	182.2
[M]+	325.09763	174.6
[M]-	325.09873	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe