CID 11356898

3-(trifluoromethyl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C11H6F3NO2
SMILES
C1=CC=C2C(=C1)C(=C(C=N2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-15-8-4-2-1-3-6(8)9(7)10(16)17/h1-5H,(H,16,17)
InChIKey
WBOBVHAOJMZKLF-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

241.03506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.04234 146.7
[M+Na]+ 264.02428 156.8
[M-H]- 240.02778 145.3
[M+NH4]+ 259.06888 163.4
[M+K]+ 279.99822 152.5
[M+H-H2O]+ 224.03232 138.0
[M+HCOO]- 286.03326 162.5
[M+CH3COO]- 300.04891 189.1
[M+Na-2H]- 262.00973 153.0
[M]+ 241.03451 143.1
[M]- 241.03561 143.1
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