CID 4578

O6-benzylguanine

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

C1=CC=C(C=C1)COC2=NC(=NC3=C2NC=N3)N

InChI

InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

InChIKey

KRWMERLEINMZFT-UHFFFAOYSA-N

Compound name

6-phenylmethoxy-7H-purin-2-amine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 445
References: 12132
Patents: 241.09636 Da
Monoisotopic Mass: 1.2
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]+	242.10364	151.7
[M+Na]+	264.08558	166.1
[M+NH4]+	259.13018	158.7
[M+K]+	280.05952	161.5
[M-H]-	240.08908	154.0
[M+Na-2H]-	262.07103	160.2
[M]+	241.09581	154.3
[M]-	241.09691	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe