CID 72214685

1211538-47-4

Structural Information

Molecular Formula
C13H18ClN3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=CN=C(N=C2CC1)Cl
InChI
InChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-6-4-9-8-15-11(14)16-10(9)5-7-17/h8H,4-7H2,1-3H3
InChIKey
CZHLZUYYWIJLHL-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.10876 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11604 161.1
[M+Na]+ 306.09798 171.4
[M+NH4]+ 301.14258 167.0
[M+K]+ 322.07192 167.6
[M-H]- 282.10148 160.4
[M+Na-2H]- 304.08343 165.2
[M]+ 283.10821 162.6
[M]- 283.10931 162.6
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

No patent data available for this compound.