CID 3011671

Chembl223794

Structural Information

Molecular Formula

C₈H₈ClIN₄O

SMILES

CC(CN1C=NC2=C1N=C(N=C2Cl)I)O

InChI

InChI=1S/C8H8ClIN4O/c1-4(15)2-14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4,15H,2H2,1H3

InChIKey

GIZZOWHQIPWFSN-UHFFFAOYSA-N

Compound name

1-(6-chloro-2-iodopurin-9-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 337.94315 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]+	338.95043	144.1
[M+Na]+	360.93237	149.6
[M-H]-	336.93587	136.3
[M+NH4]+	355.97697	155.7
[M+K]+	376.90631	150.7
[M+H-H2O]+	320.94041	133.2
[M+HCOO]-	382.94135	154.2
[M+CH3COO]-	396.95700	152.7
[M+Na-2H]-	358.91782	138.7
[M]+	337.94260	146.0
[M]-	337.94370	146.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.