CID 511812

2-(1-adamantyl)azepane

Structural Information

Molecular Formula
C16H27N
SMILES
C1CCC(NCC1)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C16H27N/c1-2-4-15(17-5-3-1)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-15,17H,1-11H2
InChIKey
XZNAEFSEWAVUTE-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

233.21436 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.22164 157.3
[M+Na]+ 256.20358 157.4
[M-H]- 232.20708 154.4
[M+NH4]+ 251.24818 178.7
[M+K]+ 272.17752 152.3
[M+H-H2O]+ 216.21162 151.2
[M+HCOO]- 278.21256 159.2
[M+CH3COO]- 292.22821 163.7
[M+Na-2H]- 254.18903 164.7
[M]+ 233.21381 148.0
[M]- 233.21491 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe