CID 135435086

104715-65-3

Structural Information

Molecular Formula
C14H15N5O
SMILES
CCC1=C(C=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C
InChI
InChI=1S/C14H15N5O/c1-3-9-6-10(5-4-8(9)2)17-14-18-12-11(13(20)19-14)15-7-16-12/h4-7H,3H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKey
JUIJZZPKQVQVDL-UHFFFAOYSA-N
Compound name
2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

269.12766 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13494 162.2
[M+Na]+ 292.11688 173.5
[M-H]- 268.12038 163.5
[M+NH4]+ 287.16148 174.9
[M+K]+ 308.09082 166.0
[M+H-H2O]+ 252.12492 153.0
[M+HCOO]- 314.12586 181.6
[M+CH3COO]- 328.14151 173.2
[M+Na-2H]- 290.10233 168.2
[M]+ 269.12711 162.4
[M]- 269.12821 162.4
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

patents stripe