CID 436213

Nsc 400480

Structural Information

Molecular Formula
C15H21N2
SMILES
C[N+]1(CCCC(CC1)(C#N)C2=CC=CC=C2)C
InChI
InChI=1S/C15H21N2/c1-17(2)11-6-9-15(13-16,10-12-17)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3/q+1
InChIKey
YWGSRELTNDVXPS-UHFFFAOYSA-N
Compound name
1,1-dimethyl-4-phenylazepan-1-ium-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.17047 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.17775 154.5
[M+Na]+ 252.15969 161.9
[M-H]- 228.16319 159.6
[M+NH4]+ 247.20429 171.5
[M+K]+ 268.13363 154.0
[M+H-H2O]+ 212.16773 143.7
[M+HCOO]- 274.16867 168.9
[M+CH3COO]- 288.18432 197.0
[M+Na-2H]- 250.14514 160.9
[M]+ 229.16992 142.7
[M]- 229.17102 142.7
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.