CID 135965403

951134-38-6

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

20
Patents

265.14264 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.14992 158.3
[M+Na]+ 288.13186 164.5
[M-H]- 264.13536 158.8
[M+NH4]+ 283.17646 170.7
[M+K]+ 304.10580 166.2
[M+H-H2O]+ 248.13990 150.2
[M+HCOO]- 310.14084 171.4
[M+CH3COO]- 324.15649 194.4
[M+Na-2H]- 286.11731 163.4
[M]+ 265.14209 154.7
[M]- 265.14319 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