CID 28242385

Ethyl 2,2-difluoro-2-(quinolin-6-yl)acetate

Structural Information

Molecular Formula
C13H11F2NO2
SMILES
CCOC(=O)C(C1=CC2=C(C=C1)N=CC=C2)(F)F
InChI
InChI=1S/C13H11F2NO2/c1-2-18-12(17)13(14,15)10-5-6-11-9(8-10)4-3-7-16-11/h3-8H,2H2,1H3
InChIKey
JKSSVYBANQTVNY-UHFFFAOYSA-N
Compound name
ethyl 2,2-difluoro-2-quinolin-6-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

251.07579 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08307 153.2
[M+Na]+ 274.06501 161.8
[M-H]- 250.06851 153.8
[M+NH4]+ 269.10961 170.0
[M+K]+ 290.03895 158.4
[M+H-H2O]+ 234.07305 144.4
[M+HCOO]- 296.07399 170.9
[M+CH3COO]- 310.08964 193.7
[M+Na-2H]- 272.05046 160.1
[M]+ 251.07524 152.9
[M]- 251.07634 152.9
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