CID 135415579

N(2)-phenylguanine

Structural Information

Molecular Formula
C11H9N5O
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C11H9N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16,17)
InChIKey
JDCULXHGRMPCAM-UHFFFAOYSA-N
Compound name
2-anilino-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

63
Patents

227.0807 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08798 146.5
[M+Na]+ 250.06992 157.3
[M-H]- 226.07342 147.4
[M+NH4]+ 245.11452 160.3
[M+K]+ 266.04386 150.5
[M+H-H2O]+ 210.07796 137.3
[M+HCOO]- 272.07890 167.0
[M+CH3COO]- 286.09455 158.2
[M+Na-2H]- 248.05537 155.8
[M]+ 227.08015 144.9
[M]- 227.08125 144.9
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