CID 3048413

63905-99-7

Structural Information

Molecular Formula
C21H32N2
SMILES
C[N+](C)(C)CCCCCC[N+]1=CC=C(C=C1)CC2=CC=CC=C2
InChI
InChI=1S/C21H32N2/c1-23(2,3)18-10-5-4-9-15-22-16-13-21(14-17-22)19-20-11-7-6-8-12-20/h6-8,11-14,16-17H,4-5,9-10,15,18-19H2,1-3H3/q+2
InChIKey
QMVPJCCGZOTSHF-UHFFFAOYSA-N
Compound name
6-(4-benzylpyridin-1-ium-1-yl)hexyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.25656 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.26384 182.5
[M+Na]+ 335.24578 186.5
[M-H]- 311.24928 188.3
[M+NH4]+ 330.29038 195.6
[M+K]+ 351.21972 171.0
[M+H-H2O]+ 295.25382 178.4
[M+HCOO]- 357.25476 202.8
[M+CH3COO]- 371.27041 202.5
[M+Na-2H]- 333.23123 191.8
[M]+ 312.25601 182.6
[M]- 312.25711 182.6
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.