CID 135434794

Schembl12626658

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₃

SMILES

CC[C@@H](CO)OCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C10H15N5O3/c1-2-6(3-16)18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h4,6,16H,2-3,5H2,1H3,(H3,11,13,14,17)/t6-/m0/s1

InChIKey

HNZUVOSJSMIACT-LURJTMIESA-N

Compound name

2-amino-9-[[(2S)-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 253.1175 Da
Monoisotopic Mass: -1.0
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]+	254.12478	155.4
[M+Na]+	276.10672	165.4
[M-H]-	252.11022	152.7
[M+NH4]+	271.15132	168.4
[M+K]+	292.08066	161.2
[M+H-H2O]+	236.11476	147.1
[M+HCOO]-	298.11570	173.5
[M+CH3COO]-	312.13135	192.1
[M+Na-2H]-	274.09217	159.8
[M]+	253.11695	157.4
[M]-	253.11805	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe