CID 5276994

6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C19H12Cl2F3NO3
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CC(F)(F)F
InChI
InChI=1S/C19H12Cl2F3NO3/c20-14-3-1-2-11(16(14)21)6-10-4-5-15-12(7-10)17(26)13(18(27)28)8-25(15)9-19(22,23)24/h1-5,7-8H,6,9H2,(H,27,28)
InChIKey
HSZXGOGBNBKFCM-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

429.01462 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.02190 189.2
[M+Na]+ 452.00384 201.6
[M-H]- 428.00734 190.7
[M+NH4]+ 447.04844 200.1
[M+K]+ 467.97778 193.1
[M+H-H2O]+ 412.01188 179.8
[M+HCOO]- 474.01282 194.4
[M+CH3COO]- 488.02847 222.9
[M+Na-2H]- 449.98929 190.1
[M]+ 429.01407 192.3
[M]- 429.01517 192.3
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