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: 27
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]+	177.993326	130.2
[M+Na]+	199.975268	141.2
[M-H]-	175.978774	130.8
[M+NH4]+	195.019873	149.0
[M+K]+	215.949208	136.7
[M+H-H2O]+	159.983310	124.6
[M+HCOO]-	221.984251	144.5
[M+CH3COO]-	235.999901	180.4
[M+Na-2H]-	197.960716	138.1
[M]+	176.98550142	132.2
[M]-	176.98659858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe