CID 363289

1-(pyridin-3-ylmethyl)azepane

Structural Information

Molecular Formula
C12H18N2
SMILES
C1CCCN(CC1)CC2=CN=CC=C2
InChI
InChI=1S/C12H18N2/c1-2-4-9-14(8-3-1)11-12-6-5-7-13-10-12/h5-7,10H,1-4,8-9,11H2
InChIKey
MFQTUGIPPFHUAK-UHFFFAOYSA-N
Compound name
1-(pyridin-3-ylmethyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

190.147 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.154276 141.2
[M+Na]+ 213.136218 144.2
[M-H]- 189.139724 144.8
[M+NH4]+ 208.180823 156.3
[M+K]+ 229.110158 145.3
[M+H-H2O]+ 173.144260 132.5
[M+HCOO]- 235.145201 158.7
[M+CH3COO]- 249.160851 151.7
[M+Na-2H]- 211.121666 147.0
[M]+ 190.14645142 133.4
[M]- 190.14754858 133.4
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

No patent data available for this compound.