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]+ 272.149246 152.9
[M+Na]+ 294.131188 156.5
[M-H]- 270.134694 155.9
[M+NH4]+ 289.175793 167.1
[M+K]+ 310.105128 161.8
[M+H-H2O]+ 254.139230 147.1
[M+HCOO]- 316.140171 168.4
[M+CH3COO]- 330.155821 197.4
[M+Na-2H]- 292.116636 154.1
[M]+ 271.14142142 151.4
[M]- 271.14251858 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.