CID 25067301

Tert-butyl 2,4-dichloro-5h,6h,7h,8h,9h-pyrimido[4,5-d]azepine-7-carboxylate

Structural Information

Molecular Formula
C13H17Cl2N3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)N=C(N=C2Cl)Cl
InChI
InChI=1S/C13H17Cl2N3O2/c1-13(2,3)20-12(19)18-6-4-8-9(5-7-18)16-11(15)17-10(8)14/h4-7H2,1-3H3
InChIKey
HNTXDMDMFRAXNR-UHFFFAOYSA-N
Compound name
tert-butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

317.0698 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.077076 164.1
[M+Na]+ 340.059018 173.7
[M-H]- 316.062524 165.0
[M+NH4]+ 335.103623 177.1
[M+K]+ 356.032958 173.6
[M+H-H2O]+ 300.067060 155.3
[M+HCOO]- 362.068001 169.3
[M+CH3COO]- 376.083651 204.1
[M+Na-2H]- 338.044466 168.1
[M]+ 317.06925142 164.5
[M]- 317.07034858 164.5
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