CID 4650297

1-heptyl-4-(4-pyridyl)pyridinium bromide

Structural Information

Molecular Formula
C17H23N2
SMILES
CCCCCCC[N+]1=CC=C(C=C1)C2=CC=NC=C2
InChI
InChI=1S/C17H23N2/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16/h7-12,14-15H,2-6,13H2,1H3/q+1
InChIKey
WYJGWFYJRVCTAW-UHFFFAOYSA-N
Compound name
1-heptyl-4-pyridin-4-ylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

255.18613 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.19341 165.0
[M+Na]+ 278.17535 171.1
[M-H]- 254.17885 168.4
[M+NH4]+ 273.21995 178.9
[M+K]+ 294.14929 160.7
[M+H-H2O]+ 238.18339 158.0
[M+HCOO]- 300.18433 185.3
[M+CH3COO]- 314.19998 191.2
[M+Na-2H]- 276.16080 173.0
[M]+ 255.18558 165.2
[M]- 255.18668 165.2
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