CID 417294

73840-41-2

Structural Information

Molecular Formula
C10H13ClNO2
SMILES
CCOC(=O)C1=C[N+](=CC=C1)CCCl
InChI
InChI=1S/C10H13ClNO2/c1-2-14-10(13)9-4-3-6-12(8-9)7-5-11/h3-4,6,8H,2,5,7H2,1H3/q+1
InChIKey
PBZZRSCPQQUTDL-UHFFFAOYSA-N
Compound name
ethyl 1-(2-chloroethyl)pyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.06348 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07076 144.5
[M+Na]+ 237.05270 153.0
[M-H]- 213.05620 146.9
[M+NH4]+ 232.09730 162.6
[M+K]+ 253.02664 144.5
[M+H-H2O]+ 197.06074 141.4
[M+HCOO]- 259.06168 162.3
[M+CH3COO]- 273.07733 178.5
[M+Na-2H]- 235.03815 152.1
[M]+ 214.06293 147.8
[M]- 214.06403 147.8
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.