CID 135514576

Chembl192246

Structural Information

Molecular Formula
C14H15N5O2
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCCO
InChI
InChI=1S/C14H15N5O2/c20-8-4-7-19-9-15-11-12(19)17-14(18-13(11)21)16-10-5-2-1-3-6-10/h1-3,5-6,9,20H,4,7-8H2,(H2,16,17,18,21)
InChIKey
KMRCGZGGXPKXEO-UHFFFAOYSA-N
Compound name
2-anilino-9-(3-hydroxypropyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.1226 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12988 163.4
[M+Na]+ 308.11182 173.4
[M-H]- 284.11532 164.2
[M+NH4]+ 303.15642 174.9
[M+K]+ 324.08576 166.6
[M+H-H2O]+ 268.11986 153.6
[M+HCOO]- 330.12080 182.9
[M+CH3COO]- 344.13645 173.8
[M+Na-2H]- 306.09727 170.3
[M]+ 285.12205 164.4
[M]- 285.12315 164.4
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

No patent data available for this compound.