CID 135408829

8-bromoguanine

Structural Information

Molecular Formula
C5H4BrN5O
SMILES
C12=C(N=C(NC1=O)N)N=C(N2)Br
InChI
InChI=1S/C5H4BrN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
InChIKey
CRYCZDRIXVHNQB-UHFFFAOYSA-N
Compound name
2-amino-8-bromo-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

3477
Patents

228.95992 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.96720 134.3
[M+Na]+ 251.94914 149.8
[M-H]- 227.95264 135.2
[M+NH4]+ 246.99374 152.4
[M+K]+ 267.92308 136.5
[M+H-H2O]+ 211.95718 133.2
[M+HCOO]- 273.95812 152.7
[M+CH3COO]- 287.97377 148.8
[M+Na-2H]- 249.93459 143.4
[M]+ 228.95937 151.1
[M]- 228.96047 151.1
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