CID 135965403

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

Structural Information

Molecular Formula
C13H19N3O3
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)N=CNC2=O
InChI
InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-6-4-9-10(5-7-16)14-8-15-11(9)17/h8H,4-7H2,1-3H3,(H,14,15,17)
InChIKey
OZMGOCHSZSRRBH-UHFFFAOYSA-N
Compound name
tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

265.14264 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.149916 158.3
[M+Na]+ 288.131858 164.5
[M-H]- 264.135364 158.8
[M+NH4]+ 283.176463 170.7
[M+K]+ 304.105798 166.2
[M+H-H2O]+ 248.139900 150.2
[M+HCOO]- 310.140841 171.4
[M+CH3COO]- 324.156491 194.4
[M+Na-2H]- 286.117306 163.4
[M]+ 265.14209142 154.7
[M]- 265.14318858 154.7
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