CID 28819505

2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C12H8F3NO3
SMILES
CC1=C(C=C2C=C(C=CC2=N1)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C12H8F3NO3/c1-6-9(11(17)18)5-7-4-8(19-12(13,14)15)2-3-10(7)16-6/h2-5H,1H3,(H,17,18)
InChIKey
OCKRJOKKUFCTOD-UHFFFAOYSA-N
Compound name
2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.04562 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.052896 154.5
[M+Na]+ 294.034838 164.8
[M-H]- 270.038344 153.2
[M+NH4]+ 289.079443 170.1
[M+K]+ 310.008778 161.0
[M+H-H2O]+ 254.042880 145.5
[M+HCOO]- 316.043821 170.0
[M+CH3COO]- 330.059471 195.5
[M+Na-2H]- 292.020286 159.6
[M]+ 271.04507142 153.0
[M]- 271.04616858 153.0
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.