CID 135410306

Chembl154209

Structural Information

Molecular Formula
C14H15N5O2
SMILES
COCCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3
InChI
InChI=1S/C14H15N5O2/c1-21-8-7-19-9-15-11-12(19)17-14(18-13(11)20)16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,16,17,18,20)
InChIKey
GAGYIXNTGLUHEZ-UHFFFAOYSA-N
Compound name
2-anilino-9-(2-methoxyethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.1226 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12988 163.4
[M+Na]+ 308.11182 173.8
[M-H]- 284.11532 165.5
[M+NH4]+ 303.15642 175.6
[M+K]+ 324.08576 167.8
[M+H-H2O]+ 268.11986 153.2
[M+HCOO]- 330.12080 184.4
[M+CH3COO]- 344.13645 174.5
[M+Na-2H]- 306.09727 170.7
[M]+ 285.12205 166.2
[M]- 285.12315 166.2
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

No patent data available for this compound.