CID 2775885

255730-87-1

Structural Information

Molecular Formula
C10H13BrN4O3
SMILES
CC(CN1C2=C(N=C1Br)N(C(=O)N(C2=O)C)C)O
InChI
InChI=1S/C10H13BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h5,16H,4H2,1-3H3
InChIKey
BTGVISSLGNVKTR-UHFFFAOYSA-N
Compound name
8-bromo-7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

316.0171 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02438 156.0
[M+Na]+ 339.00632 172.6
[M-H]- 315.00982 159.0
[M+NH4]+ 334.05092 172.5
[M+K]+ 354.98026 160.7
[M+H-H2O]+ 299.01436 155.1
[M+HCOO]- 361.01530 173.2
[M+CH3COO]- 375.03095 202.1
[M+Na-2H]- 336.99177 160.5
[M]+ 316.01655 180.1
[M]- 316.01765 180.1
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

No patent data available for this compound.