CID 135524755

Chembl193062

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CN(C1=CC=CC=C1)C2=NC3=C(C(=O)N2)N=CN3CCCCO
InChI
InChI=1S/C16H19N5O2/c1-20(12-7-3-2-4-8-12)16-18-14-13(15(23)19-16)17-11-21(14)9-5-6-10-22/h2-4,7-8,11,22H,5-6,9-10H2,1H3,(H,18,19,23)
InChIKey
JGFBZXNKUWWOGE-UHFFFAOYSA-N
Compound name
9-(4-hydroxybutyl)-2-(N-methylanilino)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.15387 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 172.5
[M+Na]+ 336.14309 181.7
[M-H]- 312.14659 174.5
[M+NH4]+ 331.18769 183.6
[M+K]+ 352.11703 175.9
[M+H-H2O]+ 296.15113 162.2
[M+HCOO]- 358.15207 191.9
[M+CH3COO]- 372.16772 182.6
[M+Na-2H]- 334.12854 177.7
[M]+ 313.15332 175.4
[M]- 313.15442 175.4
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.