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]+ 191.15428 141.2
[M+Na]+ 213.13622 144.2
[M-H]- 189.13972 144.8
[M+NH4]+ 208.18082 156.3
[M+K]+ 229.11016 145.3
[M+H-H2O]+ 173.14426 132.5
[M+HCOO]- 235.14520 158.7
[M+CH3COO]- 249.16085 151.7
[M+Na-2H]- 211.12167 147.0
[M]+ 190.14645 133.4
[M]- 190.14755 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.