CID 135415595

Chembl326576

Structural Information

Molecular Formula
C8H10BrN5O
SMILES
CCCN1C2=C(C(=O)NC(=N2)N)N=C1Br
InChI
InChI=1S/C8H10BrN5O/c1-2-3-14-5-4(11-7(14)9)6(15)13-8(10)12-5/h2-3H2,1H3,(H3,10,12,13,15)
InChIKey
MBLHXJHDLDCTJC-UHFFFAOYSA-N
Compound name
2-amino-8-bromo-9-propyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

271.00687 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.01415 147.4
[M+Na]+ 293.99609 162.9
[M-H]- 269.99959 149.4
[M+NH4]+ 289.04069 164.9
[M+K]+ 309.97003 149.8
[M+H-H2O]+ 254.00413 145.8
[M+HCOO]- 316.00507 166.2
[M+CH3COO]- 330.02072 161.7
[M+Na-2H]- 291.98154 154.8
[M]+ 271.00632 167.2
[M]- 271.00742 167.2
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.