CID 451903

118237-76-6

Structural Information

Molecular Formula

C₁₁H₁₃ClN₄O

SMILES

C1C[C@@H](C[C@@H]1CO)N2C=NC3=C2N=CN=C3Cl

InChI

InChI=1S/C11H13ClN4O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h5-8,17H,1-4H2/t7-,8+/m1/s1

InChIKey

URIZOAAZYRTGSQ-SFYZADRCSA-N

Compound name

[(1R,3S)-3-(6-chloropurin-9-yl)cyclopentyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 252.07779 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]+	253.08507	155.0
[M+Na]+	275.06701	165.9
[M-H]-	251.07051	156.6
[M+NH4]+	270.11161	171.6
[M+K]+	291.04095	160.4
[M+H-H2O]+	235.07505	146.1
[M+HCOO]-	297.07599	168.8
[M+CH3COO]-	311.09164	166.6
[M+Na-2H]-	273.05246	157.2
[M]+	252.07724	156.5
[M]-	252.07834	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe