CID 52987620

Tert-butyl 4-chloro-5h,6h,7h,8h-pyrido[3,4-d]pyrimidine-7-carboxylate

Structural Information

Molecular Formula
C12H16ClN3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)N=CN=C2Cl
InChI
InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-5-4-8-9(6-16)14-7-15-10(8)13/h7H,4-6H2,1-3H3
InChIKey
XYHXUYOSXZHUSZ-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

269.0931 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10038 161.1
[M+Na]+ 292.08232 169.7
[M-H]- 268.08582 161.2
[M+NH4]+ 287.12692 175.7
[M+K]+ 308.05626 166.0
[M+H-H2O]+ 252.09036 153.5
[M+HCOO]- 314.09130 171.0
[M+CH3COO]- 328.10695 195.2
[M+Na-2H]- 290.06777 166.7
[M]+ 269.09255 163.0
[M]- 269.09365 163.0
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

patents stripe