CID 135499638

C-d4i

Structural Information

Molecular Formula

C₁₁H₁₂N₄O₂

SMILES

C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=CNC3=O)CO

InChI

InChI=1S/C11H12N4O2/c16-4-7-1-2-8(3-7)15-6-14-9-10(15)12-5-13-11(9)17/h1-2,5-8,16H,3-4H2,(H,12,13,17)/t7-,8+/m1/s1

InChIKey

OSYFEPUFNZOGQX-SFYZADRCSA-N

Compound name

9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 13
Patents: 232.09602 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]+	233.10330	149.4
[M+Na]+	255.08524	160.4
[M-H]-	231.08874	150.6
[M+NH4]+	250.12984	165.4
[M+K]+	271.05918	155.4
[M+H-H2O]+	215.09328	141.1
[M+HCOO]-	277.09422	168.4
[M+CH3COO]-	291.10987	161.4
[M+Na-2H]-	253.07069	153.0
[M]+	232.09547	149.6
[M]-	232.09657	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe