CID 165997514

Tert-butyl 2-chloro-4-(trifluoromethyl)-5h,6h,7h,8h-pyrido[4,3-d]pyrimidine-6-carboxylate

Structural Information

Molecular Formula
C13H15ClF3N3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NC(=N2)Cl)C(F)(F)F
InChI
InChI=1S/C13H15ClF3N3O2/c1-12(2,3)22-11(21)20-5-4-8-7(6-20)9(13(15,16)17)19-10(14)18-8/h4-6H2,1-3H3
InChIKey
VKRYACXUWVIUBO-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.08047 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08775 174.2
[M+Na]+ 360.06969 183.8
[M-H]- 336.07319 170.8
[M+NH4]+ 355.11429 186.3
[M+K]+ 376.04363 179.1
[M+H-H2O]+ 320.07773 164.4
[M+HCOO]- 382.07867 179.0
[M+CH3COO]- 396.09432 207.3
[M+Na-2H]- 358.05514 177.8
[M]+ 337.07992 172.9
[M]- 337.08102 172.9
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.