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

literature stripe

Patent stripe

patents stripe