CID 414682

1-(2-chloroethyl)-3-carbamoylpyridinium chloride

Structural Information

Molecular Formula
C8H10ClN2O
SMILES
C1=CC(=C[N+](=C1)CCCl)C(=O)N
InChI
InChI=1S/C8H9ClN2O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h1-2,4,6H,3,5H2,(H-,10,12)/p+1
InChIKey
UMXFCFVQAHGWFQ-UHFFFAOYSA-O
Compound name
1-(2-chloroethyl)pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.04817 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05545 136.4
[M+Na]+ 208.03739 144.8
[M-H]- 184.04089 138.4
[M+NH4]+ 203.08199 154.9
[M+K]+ 224.01133 135.7
[M+H-H2O]+ 168.04543 133.5
[M+HCOO]- 230.04637 154.9
[M+CH3COO]- 244.06202 175.1
[M+Na-2H]- 206.02284 144.3
[M]+ 185.04762 135.8
[M]- 185.04872 135.8
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.