CID 3048639

Lepidinium, 1-(ethoxycarbonylmethyl)-, bromide

Structural Information

Molecular Formula
C14H16NO2
SMILES
CCOC(=O)C[N+]1=CC=C(C2=CC=CC=C21)C
InChI
InChI=1S/C14H16NO2/c1-3-17-14(16)10-15-9-8-11(2)12-6-4-5-7-13(12)15/h4-9H,3,10H2,1-2H3/q+1
InChIKey
XAZBPILVEYRGBZ-UHFFFAOYSA-N
Compound name
ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1181 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12538 153.2
[M+Na]+ 253.10732 161.5
[M-H]- 229.11082 156.8
[M+NH4]+ 248.15192 170.9
[M+K]+ 269.08126 153.0
[M+H-H2O]+ 213.11536 148.6
[M+HCOO]- 275.11630 173.9
[M+CH3COO]- 289.13195 185.3
[M+Na-2H]- 251.09277 161.5
[M]+ 230.11755 155.1
[M]- 230.11865 155.1
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

No patent data available for this compound.