CID 78010

4316-98-7

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)

InChIKey

VNSFICAUILKARD-UHFFFAOYSA-N

Compound name

6-chloropyrimidine-4,5-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 372
Patents: 144.02028 Da
Monoisotopic Mass: 0.1
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]+	145.02756	125.5
[M+Na]+	167.00950	136.0
[M-H]-	143.01300	126.2
[M+NH4]+	162.05410	144.5
[M+K]+	182.98344	132.2
[M+H-H2O]+	127.01754	119.4
[M+HCOO]-	189.01848	145.2
[M+CH3COO]-	203.03413	176.1
[M+Na-2H]-	164.99495	133.0
[M]+	144.01973	123.7
[M]-	144.02083	123.7

Literature stripe

literature stripe

Patent stripe

patents stripe