CID 135435084

Chembl16193

Structural Information

Molecular Formula
C15H17N5O
SMILES
CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C15H17N5O/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21)
InChIKey
OPAPDEANGWQVRT-UHFFFAOYSA-N
Compound name
2-(4-butylanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

283.1433 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.15058 165.2
[M+Na]+ 306.13252 175.0
[M-H]- 282.13602 165.9
[M+NH4]+ 301.17712 177.0
[M+K]+ 322.10646 167.4
[M+H-H2O]+ 266.14056 155.5
[M+HCOO]- 328.14150 184.3
[M+CH3COO]- 342.15715 175.4
[M+Na-2H]- 304.11797 171.6
[M]+ 283.14275 165.3
[M]- 283.14385 165.3
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.