CID 3002912

Ethyl 2-(quinolin-4-yl)acetate

Structural Information

Molecular Formula
C13H13NO2
SMILES
CCOC(=O)CC1=CC=NC2=CC=CC=C12
InChI
InChI=1S/C13H13NO2/c1-2-16-13(15)9-10-7-8-14-12-6-4-3-5-11(10)12/h3-8H,2,9H2,1H3
InChIKey
NAYCHRONYVXKHF-UHFFFAOYSA-N
Compound name
ethyl 2-quinolin-4-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

215.09464 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 146.6
[M+Na]+ 238.08386 154.7
[M-H]- 214.08736 149.7
[M+NH4]+ 233.12846 165.0
[M+K]+ 254.05780 151.8
[M+H-H2O]+ 198.09190 139.3
[M+HCOO]- 260.09284 168.1
[M+CH3COO]- 274.10849 187.9
[M+Na-2H]- 236.06931 154.1
[M]+ 215.09409 149.0
[M]- 215.09519 149.0
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