CID 63373890

4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid

Structural Information

Molecular Formula
C12H8F3NO3
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)OCC(F)(F)F
InChI
InChI=1S/C12H8F3NO3/c13-12(14,15)6-19-10-5-9(11(17)18)16-8-4-2-1-3-7(8)10/h1-5H,6H2,(H,17,18)
InChIKey
UMAKMMZASHZIIE-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

271.04562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05290 154.6
[M+Na]+ 294.03484 164.0
[M-H]- 270.03834 152.9
[M+NH4]+ 289.07944 169.9
[M+K]+ 310.00878 160.2
[M+H-H2O]+ 254.04288 145.3
[M+HCOO]- 316.04382 170.1
[M+CH3COO]- 330.05947 194.2
[M+Na-2H]- 292.02029 160.4
[M]+ 271.04507 152.7
[M]- 271.04617 152.7
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