CID 250274

4,6-dichloro-n-methylpyrimidin-5-amine

Structural Information

Molecular Formula

C₅H₅Cl₂N₃

SMILES

CNC1=C(N=CN=C1Cl)Cl

InChI

InChI=1S/C5H5Cl2N3/c1-8-3-4(6)9-2-10-5(3)7/h2,8H,1H3

InChIKey

KLFYPDKDZRLLHM-UHFFFAOYSA-N

Compound name

4,6-dichloro-N-methylpyrimidin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 176.98605 Da
Monoisotopic Mass: 2.1
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]+	177.99333	130.2
[M+Na]+	199.97527	145.1
[M+NH4]+	195.01987	139.1
[M+K]+	215.94921	137.8
[M-H]-	175.97877	132.1
[M+Na-2H]-	197.96072	138.3
[M]+	176.98550	133.4
[M]-	176.98660	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe