CID 391125

Nsc689743

Structural Information

Molecular Formula
C12H11N5O2
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3)N
InChI
InChI=1S/C12H11N5O2/c13-17-11(18)9-10(15-12(17)19)14-7-16(9)6-8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,15,19)
InChIKey
BTJXXEFSHHKFFM-UHFFFAOYSA-N
Compound name
1-amino-7-benzyl-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.09128 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09856 156.0
[M+Na]+ 280.08050 168.6
[M-H]- 256.08400 158.4
[M+NH4]+ 275.12510 169.4
[M+K]+ 296.05444 162.1
[M+H-H2O]+ 240.08854 146.7
[M+HCOO]- 302.08948 177.2
[M+CH3COO]- 316.10513 168.0
[M+Na-2H]- 278.06595 162.4
[M]+ 257.09073 156.9
[M]- 257.09183 156.9
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.