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 164.1
[M+Na]+ 320.11362 172.4
[M-H]- 296.11712 165.7
[M+NH4]+ 315.15822 177.3
[M+K]+ 336.08756 173.1
[M+H-H2O]+ 280.12166 155.6
[M+HCOO]- 342.12260 173.7
[M+CH3COO]- 356.13825 202.8
[M+Na-2H]- 318.09907 168.1
[M]+ 297.12385 164.0
[M]- 297.12495 164.0
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.