CID 131190468

1936592-58-3

Structural Information

Molecular Formula
C14H20ClN3O2
SMILES
CC1=NC2=C(CCN(CC2)C(=O)OC(C)(C)C)C(=N1)Cl
InChI
InChI=1S/C14H20ClN3O2/c1-9-16-11-6-8-18(13(19)20-14(2,3)4)7-5-10(11)12(15)17-9/h5-8H2,1-4H3
InChIKey
VHVVYMYMCHZEMD-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-2-methyl-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

297.1244 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13168 165.5
[M+Na]+ 320.11362 176.0
[M+NH4]+ 315.15822 171.3
[M+K]+ 336.08756 172.1
[M-H]- 296.11712 164.9
[M+Na-2H]- 318.09907 169.2
[M]+ 297.12385 167.0
[M]- 297.12495 167.0
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.