CID 135480682

81475-44-7

Structural Information

Molecular Formula
C8H10BrN5O3
SMILES
C(COCN1C2=C(C(=O)NC(=N2)N)N=C1Br)O
InChI
InChI=1S/C8H10BrN5O3/c9-7-11-4-5(12-8(10)13-6(4)16)14(7)3-17-2-1-15/h15H,1-3H2,(H3,10,12,13,16)
InChIKey
GBMIHDMGBMQYBU-UHFFFAOYSA-N
Compound name
2-amino-8-bromo-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

302.9967 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.00398 151.7
[M+Na]+ 325.98592 166.0
[M-H]- 301.98942 152.4
[M+NH4]+ 321.03052 166.9
[M+K]+ 341.95986 153.3
[M+H-H2O]+ 285.99396 149.8
[M+HCOO]- 347.99490 169.3
[M+CH3COO]- 362.01055 196.1
[M+Na-2H]- 323.97137 158.8
[M]+ 302.99615 172.2
[M]- 302.99725 172.2
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