CID 15121225

138826-28-5

Structural Information

Molecular Formula
C13H6F3NO3
SMILES
C#CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)F)F)C(=O)O
InChI
InChI=1S/C13H6F3NO3/c1-2-3-17-5-7(13(19)20)12(18)6-4-8(14)9(15)10(16)11(6)17/h1,4-5H,3H2,(H,19,20)
InChIKey
LAMIOSUTEFAJIC-UHFFFAOYSA-N
Compound name
6,7,8-trifluoro-4-oxo-1-prop-2-ynylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.02997 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.03725 152.5
[M+Na]+ 304.01919 166.5
[M-H]- 280.02269 150.1
[M+NH4]+ 299.06379 166.2
[M+K]+ 319.99313 159.8
[M+H-H2O]+ 264.02723 138.0
[M+HCOO]- 326.02817 164.3
[M+CH3COO]- 340.04382 206.3
[M+Na-2H]- 302.00464 153.4
[M]+ 281.02942 146.1
[M]- 281.03052 146.1
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

No patent data available for this compound.