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]+ 245.185976 153.8
[M+Na]+ 267.167918 156.2
[M-H]- 243.171424 154.9
[M+NH4]+ 262.212523 168.0
[M+K]+ 283.141858 160.2
[M+H-H2O]+ 227.175960 147.4
[M+HCOO]- 289.176901 168.5
[M+CH3COO]- 303.192551 193.8
[M+Na-2H]- 265.153366 154.7
[M]+ 244.17815142 147.5
[M]- 244.17924858 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.