CID 25067301

1065114-27-3

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]+ 318.07708 165.0
[M+Na]+ 340.05902 176.2
[M+NH4]+ 335.10362 171.0
[M+K]+ 356.03296 171.8
[M-H]- 316.06252 164.4
[M+Na-2H]- 338.04447 169.0
[M]+ 317.06925 166.9
[M]- 317.07035 166.9
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

patents stripe