CID 37818901

3-bromo-7-[(tert-butoxy)carbonyl]-5h,6h,7h,8h-imidazo[1,2-a]pyrazine-2-carboxylic acid

Structural Information

Molecular Formula
C12H16BrN3O4
SMILES
CC(C)(C)OC(=O)N1CCN2C(=NC(=C2Br)C(=O)O)C1
InChI
InChI=1S/C12H16BrN3O4/c1-12(2,3)20-11(19)15-4-5-16-7(6-15)14-8(9(16)13)10(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKey
HBAHRFFATYWHKS-UHFFFAOYSA-N
Compound name
3-bromo-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0324 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03968 170.7
[M+Na]+ 368.02162 181.3
[M-H]- 344.02512 173.0
[M+NH4]+ 363.06622 186.4
[M+K]+ 383.99556 171.4
[M+H-H2O]+ 328.02966 170.2
[M+HCOO]- 390.03060 182.3
[M+CH3COO]- 404.04625 203.5
[M+Na-2H]- 366.00707 173.4
[M]+ 345.03185 190.0
[M]- 345.03295 190.0
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.