CID 13568279

2,4-dichloro-5-(chloromethyl)pyrimidine

Structural Information

Molecular Formula

C₅H₃Cl₃N₂

SMILES

C1=C(C(=NC(=N1)Cl)Cl)CCl

InChI

InChI=1S/C5H3Cl3N2/c6-1-3-2-9-5(8)10-4(3)7/h2H,1H2

InChIKey

VLOODHWTRPYFIS-UHFFFAOYSA-N

Compound name

2,4-dichloro-5-(chloromethyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 338
Patents: 195.93619 Da
Monoisotopic Mass: 2.5
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]+	196.94347	130.5
[M+Na]+	218.92541	142.0
[M-H]-	194.92891	129.8
[M+NH4]+	213.97001	148.6
[M+K]+	234.89935	136.9
[M+H-H2O]+	178.93345	125.4
[M+HCOO]-	240.93439	138.1
[M+CH3COO]-	254.95004	181.5
[M+Na-2H]-	216.91086	137.0
[M]+	195.93564	132.9
[M]-	195.93674	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe