CID 135435081

123994-71-8

Structural Information

Molecular Formula

C₁₂H₁₁N₅O₂

SMILES

C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)CO

InChI

InChI=1S/C12H11N5O2/c18-5-7-2-1-3-8(4-7)15-12-16-10-9(11(19)17-12)13-6-14-10/h1-4,6,18H,5H2,(H3,13,14,15,16,17,19)

InChIKey

GOJOULROYGOFSN-UHFFFAOYSA-N

Compound name

2-[3-(hydroxymethyl)anilino]-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 257.09128 Da
Monoisotopic Mass: 0.0
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]+	258.09856	154.8
[M+Na]+	280.08050	165.3
[M-H]-	256.08400	154.7
[M+NH4]+	275.12510	166.9
[M+K]+	296.05444	158.2
[M+H-H2O]+	240.08854	145.8
[M+HCOO]-	302.08948	173.6
[M+CH3COO]-	316.10513	165.5
[M+Na-2H]-	278.06595	162.4
[M]+	257.09073	153.5
[M]-	257.09183	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe