CID 52987620

1053656-57-7

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

136
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 159.7
[M+Na]+ 292.08232 172.5
[M+NH4]+ 287.12692 166.6
[M+K]+ 308.05626 166.9
[M-H]- 268.08582 159.3
[M+Na-2H]- 290.06777 164.2
[M]+ 269.09255 161.6
[M]- 269.09365 161.6
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