CID 79434

5-amino-4,6-dichloropyrimidine

Structural Information

Molecular Formula

C₄H₃Cl₂N₃

SMILES

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

InChI

InChI=1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2

InChIKey

NIGDWBHWHVHOAD-UHFFFAOYSA-N

Compound name

4,6-dichloropyrimidin-5-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 1954
Patents: 162.9704 Da
Monoisotopic Mass: 1.4
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]+	163.977676	126.0
[M+Na]+	185.959618	137.5
[M-H]-	161.963124	126.3
[M+NH4]+	181.004223	145.1
[M+K]+	201.933558	132.9
[M+H-H2O]+	145.967660	120.7
[M+HCOO]-	207.968601	140.0
[M+CH3COO]-	221.984251	176.7
[M+Na-2H]-	183.945066	133.4
[M]+	162.96985142	126.7
[M]-	162.97094858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe