CID 822296

8-bromo-9-methyladenine

Structural Information

Molecular Formula
C6H6BrN5
SMILES
CN1C2=NC=NC(=C2N=C1Br)N
InChI
InChI=1S/C6H6BrN5/c1-12-5-3(11-6(12)7)4(8)9-2-10-5/h2H,1H3,(H2,8,9,10)
InChIKey
ICJDGKILGBQWGF-UHFFFAOYSA-N
Compound name
8-bromo-9-methylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

226.98067 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.98795 135.6
[M+Na]+ 249.96989 151.6
[M-H]- 225.97339 138.9
[M+NH4]+ 245.01449 155.3
[M+K]+ 265.94383 139.9
[M+H-H2O]+ 209.97793 134.2
[M+HCOO]- 271.97887 156.2
[M+CH3COO]- 285.99452 151.2
[M+Na-2H]- 247.95534 145.2
[M]+ 226.98012 155.6
[M]- 226.98122 155.6
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