CID 6604918

Ym 976

Structural Information

Molecular Formula

C₁₇H₁₆ClN₃O

SMILES

CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3

InChIKey

MNHXYNNKDDXKNP-UHFFFAOYSA-N

Compound name

4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 138
Patents: 313.09818 Da
Monoisotopic Mass: 4.0
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]+	314.10546	173.1
[M+Na]+	336.08740	185.3
[M-H]-	312.09090	177.0
[M+NH4]+	331.13200	186.0
[M+K]+	352.06134	177.6
[M+H-H2O]+	296.09544	163.1
[M+HCOO]-	358.09638	187.5
[M+CH3COO]-	372.11203	184.3
[M+Na-2H]-	334.07285	178.3
[M]+	313.09763	177.9
[M]-	313.09873	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe