CID 81457

8-bromo-1h-adenine

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

3020
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 131.2
[M+Na]+ 235.95423 146.3
[M-H]- 211.95773 133.0
[M+NH4]+ 230.99883 150.5
[M+K]+ 251.92817 134.0
[M+H-H2O]+ 195.96227 129.9
[M+HCOO]- 257.96321 150.8
[M+CH3COO]- 271.97886 146.3
[M+Na-2H]- 233.93968 141.7
[M]+ 212.96446 148.8
[M]- 212.96556 148.8
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