CID 414682

Dtxsid40994974

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]+ 186.055446 136.4
[M+Na]+ 208.037388 144.8
[M-H]- 184.040894 138.4
[M+NH4]+ 203.081993 154.9
[M+K]+ 224.011328 135.7
[M+H-H2O]+ 168.045430 133.5
[M+HCOO]- 230.046371 154.9
[M+CH3COO]- 244.062021 175.1
[M+Na-2H]- 206.022836 144.3
[M]+ 185.04762142 135.8
[M]- 185.04871858 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.