CID 124253309

Schembl19475563

Structural Information

Molecular Formula
C12H16BrN3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=NC(=NC=C2C1)Br
InChI
InChI=1S/C12H16BrN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3
InChIKey
MDVDYVFCIXDBOF-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

313.0426 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04988 164.0
[M+Na]+ 336.03182 174.7
[M-H]- 312.03532 167.0
[M+NH4]+ 331.07642 179.9
[M+K]+ 352.00576 164.1
[M+H-H2O]+ 296.03986 162.7
[M+HCOO]- 358.04080 176.7
[M+CH3COO]- 372.05645 200.7
[M+Na-2H]- 334.01727 171.0
[M]+ 313.04205 182.7
[M]- 313.04315 182.7
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