CID 14267935

1-methyl-3-carbobenzoxy pyridinium iodide

Structural Information

Molecular Formula
C14H14NO2
SMILES
C[N+]1=CC=CC(=C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H14NO2/c1-15-9-5-8-13(10-15)14(16)17-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3/q+1
InChIKey
XQYWSGGZNXJARC-UHFFFAOYSA-N
Compound name
benzyl 1-methylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

228.10245 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10973 153.0
[M+Na]+ 251.09167 160.4
[M-H]- 227.09517 158.7
[M+NH4]+ 246.13627 169.1
[M+K]+ 267.06561 151.8
[M+H-H2O]+ 211.09971 147.5
[M+HCOO]- 273.10065 175.3
[M+CH3COO]- 287.11630 182.4
[M+Na-2H]- 249.07712 161.3
[M]+ 228.10190 153.1
[M]- 228.10300 153.1
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

patents stripe