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]+ 249.23253 156.2
[M+Na]+ 271.21447 159.3
[M-H]- 247.21797 158.2
[M+NH4]+ 266.25907 165.9
[M+K]+ 287.18841 157.3
[M+H-H2O]+ 231.22251 143.5
[M+HCOO]- 293.22345 163.3
[M+CH3COO]- 307.23910 161.9
[M+Na-2H]- 269.19992 156.3
[M]+ 248.22470 141.6
[M]- 248.22580 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.