CID 3048524

P-xylylenebis(n-methylpiperidinium bromide)

Structural Information

Molecular Formula
C20H34N2
SMILES
C[N+]1(CCCCC1)CC2=CC=C(C=C2)C[N+]3(CCCCC3)C
InChI
InChI=1S/C20H34N2/c1-21(13-5-3-6-14-21)17-19-9-11-20(12-10-19)18-22(2)15-7-4-8-16-22/h9-12H,3-8,13-18H2,1-2H3/q+2
InChIKey
GXTHLZYHVAVGCT-UHFFFAOYSA-N
Compound name
1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

302.2722 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.27948 179.1
[M+Na]+ 325.26142 180.4
[M-H]- 301.26492 184.0
[M+NH4]+ 320.30602 193.8
[M+K]+ 341.23536 165.1
[M+H-H2O]+ 285.26946 173.4
[M+HCOO]- 347.27040 190.3
[M+CH3COO]- 361.28605 191.9
[M+Na-2H]- 323.24687 185.1
[M]+ 302.27165 167.7
[M]- 302.27275 167.7
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

patents stripe