CID 11425738

172529-94-1

Structural Information

Molecular Formula

C₁₀H₁₄ClN₅O₂

SMILES

C1=NC2=C(N1CCC(CO)CO)N=C(N=C2Cl)N

InChI

InChI=1S/C10H14ClN5O2/c11-8-7-9(15-10(12)14-8)16(5-13-7)2-1-6(3-17)4-18/h5-6,17-18H,1-4H2,(H2,12,14,15)

InChIKey

FSJCDRZLIWVLEH-UHFFFAOYSA-N

Compound name

2-[2-(2-amino-6-chloropurin-9-yl)ethyl]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 271.0836 Da
Monoisotopic Mass: -0.2
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]+	272.09088	158.0
[M+Na]+	294.07282	168.5
[M-H]-	270.07632	155.0
[M+NH4]+	289.11742	171.3
[M+K]+	310.04676	162.9
[M+H-H2O]+	254.08086	150.1
[M+HCOO]-	316.08180	171.1
[M+CH3COO]-	330.09745	194.3
[M+Na-2H]-	292.05827	162.0
[M]+	271.08305	161.1
[M]-	271.08415	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe