CID 3066709

Brn 5586577

Structural Information

Molecular Formula
C9H9BrN4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC=O
InChI
InChI=1S/C9H9BrN4O3/c1-12-6-5(7(16)13(2)9(12)17)14(3-4-15)8(10)11-6/h4H,3H2,1-2H3
InChIKey
SSTGBMCLNGQXNF-UHFFFAOYSA-N
Compound name
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.9858 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.99308 148.8
[M+Na]+ 322.97502 167.0
[M-H]- 298.97852 153.2
[M+NH4]+ 318.01962 166.7
[M+K]+ 338.94896 155.2
[M+H-H2O]+ 282.98306 147.9
[M+HCOO]- 344.98400 169.0
[M+CH3COO]- 358.99965 200.0
[M+Na-2H]- 320.96047 155.5
[M]+ 299.98525 174.3
[M]- 299.98635 174.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.