CID 58992601

Tert-butyl 3-(aminomethyl)azepane-1-carboxylate

Structural Information

Molecular Formula
C12H24N2O2
SMILES
CC(C)(C)OC(=O)N1CCCCC(C1)CN
InChI
InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-7-5-4-6-10(8-13)9-14/h10H,4-9,13H2,1-3H3
InChIKey
QTTMMHODJVCZPK-UHFFFAOYSA-N
Compound name
tert-butyl 3-(aminomethyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

228.18378 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.19106 150.5
[M+Na]+ 251.17300 152.6
[M-H]- 227.17650 152.6
[M+NH4]+ 246.21760 165.8
[M+K]+ 267.14694 156.5
[M+H-H2O]+ 211.18104 143.9
[M+HCOO]- 273.18198 166.5
[M+CH3COO]- 287.19763 193.0
[M+Na-2H]- 249.15845 152.4
[M]+ 228.18323 144.3
[M]- 228.18433 144.3
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