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
5
Annotation Hits

448
References

12201
Patents

241.09636 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.10364 151.2
[M+Na]+ 264.08558 161.6
[M-H]- 240.08908 152.8
[M+NH4]+ 259.13018 164.9
[M+K]+ 280.05952 155.8
[M+H-H2O]+ 224.09362 141.5
[M+HCOO]- 286.09456 172.0
[M+CH3COO]- 300.11021 162.8
[M+Na-2H]- 262.07103 159.5
[M]+ 241.09581 151.4
[M]- 241.09691 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe