CID 70985

1199-65-1

Structural Information

Molecular Formula
C9H12NO2
SMILES
CC[N+]1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C9H12NO2/c1-3-10-6-4-8(5-7-10)9(11)12-2/h4-7H,3H2,1-2H3/q+1
InChIKey
CXUZILQYXHNBRR-UHFFFAOYSA-N
Compound name
methyl 1-ethylpyridin-1-ium-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

144
Patents

166.0868 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.09408 134.5
[M+Na]+ 189.07602 142.9
[M-H]- 165.07952 137.4
[M+NH4]+ 184.12062 153.8
[M+K]+ 205.04996 136.5
[M+H-H2O]+ 149.08406 130.9
[M+HCOO]- 211.08500 157.2
[M+CH3COO]- 225.10065 171.6
[M+Na-2H]- 187.06147 143.1
[M]+ 166.08625 135.5
[M]- 166.08735 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe