CID 436216

1-ethyl-4-phenyl-4-azepanecarbonitrile

Structural Information

Molecular Formula
C15H20N2
SMILES
CCN1CCCC(CC1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C15H20N2/c1-2-17-11-6-9-15(13-16,10-12-17)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-12H2,1H3
InChIKey
VGTIIMMLFBZHTQ-UHFFFAOYSA-N
Compound name
1-ethyl-4-phenylazepane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.16264 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.16992 151.8
[M+Na]+ 251.15186 158.2
[M-H]- 227.15536 156.1
[M+NH4]+ 246.19646 167.1
[M+K]+ 267.12580 155.9
[M+H-H2O]+ 211.15990 138.3
[M+HCOO]- 273.16084 166.6
[M+CH3COO]- 287.17649 161.1
[M+Na-2H]- 249.13731 155.8
[M]+ 228.16209 141.0
[M]- 228.16319 141.0
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.