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

6
Patents

176.13135 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.13863 137.7
[M+Na]+ 199.12057 140.8
[M-H]- 175.12407 140.2
[M+NH4]+ 194.16517 152.7
[M+K]+ 215.09451 141.3
[M+H-H2O]+ 159.12861 129.5
[M+HCOO]- 221.12955 154.1
[M+CH3COO]- 235.14520 148.0
[M+Na-2H]- 197.10602 143.6
[M]+ 176.13080 127.9
[M]- 176.13190 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