CID 135435049

123994-69-4

Structural Information

Molecular Formula
C13H13N5O
SMILES
CCC1=CC(=CC=C1)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C13H13N5O/c1-2-8-4-3-5-9(6-8)16-13-17-11-10(12(19)18-13)14-7-15-11/h3-7H,2H2,1H3,(H3,14,15,16,17,18,19)
InChIKey
RPKIAWXFDCYUPC-UHFFFAOYSA-N
Compound name
2-(3-ethylanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

167
Patents

255.11201 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11929 156.6
[M+Na]+ 278.10123 167.3
[M-H]- 254.10473 157.6
[M+NH4]+ 273.14583 169.5
[M+K]+ 294.07517 160.1
[M+H-H2O]+ 238.10927 147.2
[M+HCOO]- 300.11021 176.3
[M+CH3COO]- 314.12586 167.7
[M+Na-2H]- 276.08668 164.0
[M]+ 255.11146 156.0
[M]- 255.11256 156.0
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.