CID 135495101

Chembl192209

Structural Information

Molecular Formula
C16H19N5O2
SMILES
COCCCCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3
InChI
InChI=1S/C16H19N5O2/c1-23-10-6-5-9-21-11-17-13-14(21)19-16(20-15(13)22)18-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,18,19,20,22)
InChIKey
BZGRDSWARQAHBO-UHFFFAOYSA-N
Compound name
2-anilino-9-(4-methoxybutyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.15387 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 172.1
[M+Na]+ 336.14309 181.5
[M-H]- 312.14659 173.8
[M+NH4]+ 331.18769 183.1
[M+K]+ 352.11703 175.1
[M+H-H2O]+ 296.15113 161.5
[M+HCOO]- 358.15207 192.4
[M+CH3COO]- 372.16772 182.2
[M+Na-2H]- 334.12854 178.3
[M]+ 313.15332 175.5
[M]- 313.15442 175.5
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.