CID 10561482

2,6-dichloro-9-propyl-9h-purine

Structural Information

Molecular Formula

C₈H₈Cl₂N₄

SMILES

CCCN1C=NC2=C1N=C(N=C2Cl)Cl

InChI

InChI=1S/C8H8Cl2N4/c1-2-3-14-4-11-5-6(9)12-8(10)13-7(5)14/h4H,2-3H2,1H3

InChIKey

AXABRFYDCHAYBC-UHFFFAOYSA-N

Compound name

2,6-dichloro-9-propylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 230.0126 Da
Monoisotopic Mass: 3.0
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]+	231.01988	144.7
[M+Na]+	253.00182	158.4
[M-H]-	229.00532	143.7
[M+NH4]+	248.04642	161.9
[M+K]+	268.97576	152.6
[M+H-H2O]+	213.00986	136.5
[M+HCOO]-	275.01080	155.9
[M+CH3COO]-	289.02645	157.4
[M+Na-2H]-	250.98727	150.8
[M]+	230.01205	150.5
[M]-	230.01315	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe