CID 135416133

9-benzylguanine

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

C1=CC=C(C=C1)CN2C=NC3=C2N=C(NC3=O)N

InChI

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

InChIKey

SMHBTBYHDWNJEG-UHFFFAOYSA-N

Compound name

2-amino-9-benzyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 31
References: 4721
Patents: 241.09636 Da
Monoisotopic Mass: 0.5
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	166.6
[M+NH4]+	259.13018	158.5
[M+K]+	280.05952	162.0
[M-H]-	240.08908	153.9
[M+Na-2H]-	262.07103	159.8
[M]+	241.09581	154.3
[M]-	241.09691	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe