CID 130205

162558-52-3

Structural Information

Molecular Formula
C14H16NO3
SMILES
CCOC(=O)C[N+]1=CC=CC2=C1C=CC(=C2)OC
InChI
InChI=1S/C14H16NO3/c1-3-18-14(16)10-15-8-4-5-11-9-12(17-2)6-7-13(11)15/h4-9H,3,10H2,1-2H3/q+1
InChIKey
HEYSKURSHFYAMR-UHFFFAOYSA-N
Compound name
ethyl 2-(6-methoxyquinolin-1-ium-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

926
Patents

246.11302 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12030 156.5
[M+Na]+ 269.10224 164.7
[M-H]- 245.10574 160.1
[M+NH4]+ 264.14684 173.5
[M+K]+ 285.07618 156.8
[M+H-H2O]+ 229.11028 151.7
[M+HCOO]- 291.11122 177.5
[M+CH3COO]- 305.12687 187.3
[M+Na-2H]- 267.08769 165.0
[M]+ 246.11247 159.8
[M]- 246.11357 159.8
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