CID 9547712

18706-39-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

46
Patents

241.03506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.042336 146.7
[M+Na]+ 264.024278 156.8
[M-H]- 240.027784 145.3
[M+NH4]+ 259.068883 163.4
[M+K]+ 279.998218 152.5
[M+H-H2O]+ 224.032320 138.0
[M+HCOO]- 286.033261 162.5
[M+CH3COO]- 300.048911 189.1
[M+Na-2H]- 262.009726 153.0
[M]+ 241.03451142 143.1
[M]- 241.03560858 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

literature stripe

Patent stripe

patents stripe