CID 24844631

Pyridinium, 1-(2-carboxyethyl)-, bromide, ester with 1-(2-hydroxyethyl)pyridinium bromide

Structural Information

Molecular Formula
C15H18N2O2
SMILES
C1=CC=[N+](C=C1)CCC(=O)OCC[N+]2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2/c18-15(7-12-16-8-3-1-4-9-16)19-14-13-17-10-5-2-6-11-17/h1-6,8-11H,7,12-14H2/q+2
InChIKey
IKLQDJBIPUYKSW-UHFFFAOYSA-N
Compound name
2-pyridin-1-ium-1-ylethyl 3-pyridin-1-ium-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.13684 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 165.3
[M+Na]+ 281.12606 170.8
[M-H]- 257.12956 169.1
[M+NH4]+ 276.17066 177.9
[M+K]+ 297.10000 156.5
[M+H-H2O]+ 241.13410 160.9
[M+HCOO]- 303.13504 185.2
[M+CH3COO]- 317.15069 181.4
[M+Na-2H]- 279.11151 175.7
[M]+ 258.13629 164.4
[M]- 258.13739 164.4
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.