CID 83866839

Tert-butyl 4-amino-5-(hydroxymethyl)azepane-1-carboxylate

Structural Information

Molecular Formula
C12H24N2O3
SMILES
CC(C)(C)OC(=O)N1CCC(C(CC1)N)CO
InChI
InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-9(8-15)10(13)5-7-14/h9-10,15H,4-8,13H2,1-3H3
InChIKey
YRWUPIZWWMQTQA-UHFFFAOYSA-N
Compound name
tert-butyl 4-amino-5-(hydroxymethyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.1787 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.18598 153.8
[M+Na]+ 267.16792 156.2
[M-H]- 243.17142 154.9
[M+NH4]+ 262.21252 168.0
[M+K]+ 283.14186 160.2
[M+H-H2O]+ 227.17596 147.4
[M+HCOO]- 289.17690 168.5
[M+CH3COO]- 303.19255 193.8
[M+Na-2H]- 265.15337 154.7
[M]+ 244.17815 147.5
[M]- 244.17925 147.5
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.