CID 16076199

141601-05-0

Structural Information

Molecular Formula

C₁₈H₁₈ClN₃

SMILES

CCC1=C(C(=NC=N1)NC(C)C2=CC3=CC=CC=C3C=C2)Cl

InChI

InChI=1S/C18H18ClN3/c1-3-16-17(19)18(21-11-20-16)22-12(2)14-9-8-13-6-4-5-7-15(13)10-14/h4-12H,3H2,1-2H3,(H,20,21,22)

InChIKey

JJXSEFLSKFNVOQ-UHFFFAOYSA-N

Compound name

5-chloro-6-ethyl-N-(1-naphthalen-2-ylethyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 311.11893 Da
Monoisotopic Mass: 5.1
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]+	312.12621	173.0
[M+Na]+	334.10815	181.7
[M-H]-	310.11165	177.5
[M+NH4]+	329.15275	186.6
[M+K]+	350.08209	174.4
[M+H-H2O]+	294.11619	163.6
[M+HCOO]-	356.11713	188.4
[M+CH3COO]-	370.13278	183.5
[M+Na-2H]-	332.09360	178.8
[M]+	311.11838	175.3
[M]-	311.11948	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe