CID 75525018

1700205-16-8

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]+ 306.217606 172.6
[M+Na]+ 328.199548 174.3
[M-H]- 304.203054 176.5
[M+NH4]+ 323.244153 183.5
[M+K]+ 344.173488 176.5
[M+H-H2O]+ 288.207590 163.2
[M+HCOO]- 350.208531 187.8
[M+CH3COO]- 364.224181 206.2
[M+Na-2H]- 326.184996 175.4
[M]+ 305.20978142 167.1
[M]- 305.21087858 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.