CID 5270772

Lb80316

Structural Information

Molecular Formula

C₁₀H₁₃ClN₅O₄P

SMILES

C1CC1(CN2C=NC3=C2N=C(N=C3Cl)N)OCP(=O)(O)O

InChI

InChI=1S/C10H13ClN5O4P/c11-7-6-8(15-9(12)14-7)16(4-13-6)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,12,14,15)(H2,17,18,19)

InChIKey

MHNAKYHTAISYPF-UHFFFAOYSA-N

Compound name

[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 333.03937 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]+	334.04665	176.0
[M+Na]+	356.02859	187.8
[M-H]-	332.03209	176.0
[M+NH4]+	351.07319	184.1
[M+K]+	372.00253	181.7
[M+H-H2O]+	316.03663	167.3
[M+HCOO]-	378.03757	193.6
[M+CH3COO]-	392.05322	204.9
[M+Na-2H]-	354.01404	179.3
[M]+	333.03882	182.9
[M]-	333.03992	182.9

Literature stripe

literature stripe

Patent stripe

patents stripe