CID 53251

75337-72-3

Structural Information

Molecular Formula
C16H22N2
SMILES
CCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C
InChI
InChI=1S/C16H22N2/c1-3-4-5-10-18-13-8-16(9-14-18)15-6-11-17(2)12-7-15/h6-9,11-14H,3-5,10H2,1-2H3/q+2
InChIKey
JQRWJELGSSKLOY-UHFFFAOYSA-N
Compound name
1-methyl-4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

242.1783 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.185576 162.9
[M+Na]+ 265.167518 170.2
[M-H]- 241.171024 167.1
[M+NH4]+ 260.212123 177.2
[M+K]+ 281.141458 154.8
[M+H-H2O]+ 225.175560 159.1
[M+HCOO]- 287.176501 182.9
[M+CH3COO]- 301.192151 183.8
[M+Na-2H]- 263.152966 172.6
[M]+ 242.17775142 162.0
[M]- 242.17884858 162.0
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