CID 81457

8-bromoadenine

Structural Information

Molecular Formula
C5H4BrN5
SMILES
C1=NC(=C2C(=N1)N=C(N2)Br)N
InChI
InChI=1S/C5H4BrN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)
InChIKey
FVXHPCVBOXMRJP-UHFFFAOYSA-N
Compound name
8-bromo-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

2729
Patents

212.96501 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.97229 139.8
[M+Na]+ 235.95423 143.4
[M+NH4]+ 230.99883 143.5
[M+K]+ 251.92817 145.6
[M-H]- 211.95773 138.5
[M+Na-2H]- 233.93968 142.6
[M]+ 212.96446 138.6
[M]- 212.96556 138.6
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