CID 165994513

1-tert-butyl 3-methyl 6-oxoazepane-1,3-dicarboxylate

Structural Information

Molecular Formula
C13H21NO5
SMILES
CC(C)(C)OC(=O)N1CC(CCC(=O)C1)C(=O)OC
InChI
InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-9(11(16)18-4)5-6-10(15)8-14/h9H,5-8H2,1-4H3
InChIKey
KUBNYJCCIOKCEW-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-methyl 6-oxoazepane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14925 152.9
[M+Na]+ 294.13119 156.5
[M-H]- 270.13469 155.9
[M+NH4]+ 289.17579 167.1
[M+K]+ 310.10513 161.8
[M+H-H2O]+ 254.13923 147.1
[M+HCOO]- 316.14017 168.4
[M+CH3COO]- 330.15582 197.4
[M+Na-2H]- 292.11664 154.1
[M]+ 271.14142 151.4
[M]- 271.14252 151.4
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.