CID 348247

1-(4-(1-azepanyl)-2-butynyl)azepane

Structural Information

Molecular Formula
C16H28N2
SMILES
C1CCCN(CC1)CC#CCN2CCCCCC2
InChI
InChI=1S/C16H28N2/c1-2-6-12-17(11-5-1)15-9-10-16-18-13-7-3-4-8-14-18/h1-8,11-16H2
InChIKey
SPHPCGYXRFWXPR-UHFFFAOYSA-N
Compound name
1-[4-(azepan-1-yl)but-2-ynyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

67
References

1
Patents

248.22525 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.232526 156.2
[M+Na]+ 271.214468 159.3
[M-H]- 247.217974 158.2
[M+NH4]+ 266.259073 165.9
[M+K]+ 287.188408 157.3
[M+H-H2O]+ 231.222510 143.5
[M+HCOO]- 293.223451 163.3
[M+CH3COO]- 307.239101 161.9
[M+Na-2H]- 269.199916 156.3
[M]+ 248.22470142 141.6
[M]- 248.22579858 141.6
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