CID 736432

Ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

Structural Information

Molecular Formula
C11H13BrN4O4
SMILES
CCOC(=O)CN1C2=C(N=C1Br)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C11H13BrN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h4-5H2,1-3H3
InChIKey
KOUDKMQKKXZWLY-UHFFFAOYSA-N
Compound name
ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

344.01202 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.01930 160.0
[M+Na]+ 367.00124 176.7
[M-H]- 343.00474 164.2
[M+NH4]+ 362.04584 176.0
[M+K]+ 382.97518 165.5
[M+H-H2O]+ 327.00928 158.7
[M+HCOO]- 389.01022 178.7
[M+CH3COO]- 403.02587 207.7
[M+Na-2H]- 364.98669 164.7
[M]+ 344.01147 186.7
[M]- 344.01257 186.7
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

patents stripe