CID 3010178

115204-52-9

Structural Information

Molecular Formula

C₁₄H₁₅N₅O

SMILES

CN(C)C1=NC=NC2=C1N=CN2CC3=CC(=CC=C3)O

InChI

InChI=1S/C14H15N5O/c1-18(2)13-12-14(16-8-15-13)19(9-17-12)7-10-4-3-5-11(20)6-10/h3-6,8-9,20H,7H2,1-2H3

InChIKey

PFYTWQFOUDHUPQ-UHFFFAOYSA-N

Compound name

3-[[6-(dimethylamino)purin-9-yl]methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 269.12766 Da
Monoisotopic Mass: 2.1
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]+	270.13494	161.4
[M+Na]+	292.11688	171.9
[M-H]-	268.12038	164.9
[M+NH4]+	287.16148	175.1
[M+K]+	308.09082	167.2
[M+H-H2O]+	252.12492	151.2
[M+HCOO]-	314.12586	182.6
[M+CH3COO]-	328.14151	173.2
[M+Na-2H]-	290.10233	167.9
[M]+	269.12711	164.8
[M]-	269.12821	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe