CID 135435080

123994-70-7

Structural Information

Molecular Formula
C14H15N5O
SMILES
CCCC1=CC(=CC=C1)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C14H15N5O/c1-2-4-9-5-3-6-10(7-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h3,5-8H,2,4H2,1H3,(H3,15,16,17,18,19,20)
InChIKey
UJLDHQAWSWICJD-UHFFFAOYSA-N
Compound name
2-(3-propylanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.12766 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13494 160.9
[M+Na]+ 292.11688 171.2
[M-H]- 268.12038 161.7
[M+NH4]+ 287.16148 173.3
[M+K]+ 308.09082 163.7
[M+H-H2O]+ 252.12492 151.4
[M+HCOO]- 314.12586 180.3
[M+CH3COO]- 328.14151 171.6
[M+Na-2H]- 290.10233 167.8
[M]+ 269.12711 160.7
[M]- 269.12821 160.7
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.