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]+ 272.05290 154.5
[M+Na]+ 294.03484 164.8
[M-H]- 270.03834 153.2
[M+NH4]+ 289.07944 170.1
[M+K]+ 310.00878 161.0
[M+H-H2O]+ 254.04288 145.5
[M+HCOO]- 316.04382 170.0
[M+CH3COO]- 330.05947 195.5
[M+Na-2H]- 292.02029 159.6
[M]+ 271.04507 153.0
[M]- 271.04617 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.