CID 3063149

100028-43-1

Structural Information

Molecular Formula
C21H35N2
SMILES
C[N+]1(CCCCC1)CCN(CC2=CC=CC=C2)C3CCCCC3
InChI
InChI=1S/C21H35N2/c1-23(16-9-4-10-17-23)18-15-22(21-13-7-3-8-14-21)19-20-11-5-2-6-12-20/h2,5-6,11-12,21H,3-4,7-10,13-19H2,1H3/q+1
InChIKey
TYGXHMPKLSPQSW-UHFFFAOYSA-N
Compound name
N-benzyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]cyclohexanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.28003 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.28731 181.9
[M+Na]+ 338.26925 180.2
[M-H]- 314.27275 188.2
[M+NH4]+ 333.31385 195.5
[M+K]+ 354.24319 171.0
[M+H-H2O]+ 298.27729 173.4
[M+HCOO]- 360.27823 196.0
[M+CH3COO]- 374.29388 204.9
[M+Na-2H]- 336.25470 184.8
[M]+ 315.27948 171.5
[M]- 315.28058 171.5
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.