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

59
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.