CID 135435045

57338-66-6

Structural Information

Molecular Formula
C12H11N5O
SMILES
CC1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C12H11N5O/c1-7-2-4-8(5-3-7)15-12-16-10-9(11(18)17-12)13-6-14-10/h2-6H,1H3,(H3,13,14,15,16,17,18)
InChIKey
HFXAMEWMAYIKHR-UHFFFAOYSA-N
Compound name
2-(4-methylanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

241.09636 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.10364 152.2
[M+Na]+ 264.08558 163.5
[M-H]- 240.08908 153.4
[M+NH4]+ 259.13018 165.8
[M+K]+ 280.05952 156.4
[M+H-H2O]+ 224.09362 143.1
[M+HCOO]- 286.09456 172.3
[M+CH3COO]- 300.11021 163.8
[M+Na-2H]- 262.07103 160.1
[M]+ 241.09581 151.3
[M]- 241.09691 151.3
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.