CID 75525018

Tert-butyl 4-[(pyridin-2-ylmethyl)amino]azepane-1-carboxylate

Structural Information

Molecular Formula
C17H27N3O2
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)NCC2=CC=CC=N2
InChI
InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-11-6-8-14(9-12-20)19-13-15-7-4-5-10-18-15/h4-5,7,10,14,19H,6,8-9,11-13H2,1-3H3
InChIKey
AXIDLPUTKNXRHE-UHFFFAOYSA-N
Compound name
tert-butyl 4-(pyridin-2-ylmethylamino)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.21033 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.21761 172.6
[M+Na]+ 328.19955 174.3
[M-H]- 304.20305 176.5
[M+NH4]+ 323.24415 183.5
[M+K]+ 344.17349 176.5
[M+H-H2O]+ 288.20759 163.2
[M+HCOO]- 350.20853 187.8
[M+CH3COO]- 364.22418 206.2
[M+Na-2H]- 326.18500 175.4
[M]+ 305.20978 167.1
[M]- 305.21088 167.1
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.