CID 4373928

2-(pyridin-4-yl)azepane

Structural Information

Molecular Formula
C11H16N2
SMILES
C1CCC(NCC1)C2=CC=NC=C2
InChI
InChI=1S/C11H16N2/c1-2-4-11(13-7-3-1)10-5-8-12-9-6-10/h5-6,8-9,11,13H,1-4,7H2
InChIKey
NBCTZCUNZUISCL-UHFFFAOYSA-N
Compound name
2-pyridin-4-ylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

176.13135 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.138626 137.7
[M+Na]+ 199.120568 140.8
[M-H]- 175.124074 140.2
[M+NH4]+ 194.165173 152.7
[M+K]+ 215.094508 141.3
[M+H-H2O]+ 159.128610 129.5
[M+HCOO]- 221.129551 154.1
[M+CH3COO]- 235.145201 148.0
[M+Na-2H]- 197.106016 143.6
[M]+ 176.13080142 127.9
[M]- 176.13189858 127.9
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

patents stripe