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

6374
Patents

241.09636 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.103636 152.4
[M+Na]+ 264.085578 164.1
[M-H]- 240.089084 154.4
[M+NH4]+ 259.130183 166.4
[M+K]+ 280.059518 157.6
[M+H-H2O]+ 224.093620 143.0
[M+HCOO]- 286.094561 173.4
[M+CH3COO]- 300.110211 164.4
[M+Na-2H]- 262.071026 159.7
[M]+ 241.09581142 152.3
[M]- 241.09690858 152.3
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