CID 135480672

Chembl54898

Structural Information

Molecular Formula

C₈H₆ClN₅O

SMILES

C1=CN=C(C=N1)C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C8H6ClN5O/c9-5-6(4-3-11-1-2-12-4)13-8(10)14-7(5)15/h1-3H,(H3,10,13,14,15)

InChIKey

LMIFCDQQGCOEHQ-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-pyrazin-2-yl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 223.0261 Da
Monoisotopic Mass: -0.9
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]+	224.03338	145.4
[M+Na]+	246.01532	157.2
[M-H]-	222.01882	145.8
[M+NH4]+	241.05992	158.1
[M+K]+	261.98926	150.6
[M+H-H2O]+	206.02336	136.5
[M+HCOO]-	268.02430	160.9
[M+CH3COO]-	282.03995	157.1
[M+Na-2H]-	244.00077	153.0
[M]+	223.02555	144.6
[M]-	223.02665	144.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.