CID 5277024

1-(2-hydroxyethyl)-4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C20H16F3NO5
SMILES
C1=CC=C(C(=C1)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO)OC(F)(F)F
InChI
InChI=1S/C20H16F3NO5/c21-20(22,23)29-17-4-2-1-3-13(17)9-12-5-6-16-14(10-12)18(26)15(19(27)28)11-24(16)7-8-25/h1-6,10-11,25H,7-9H2,(H,27,28)
InChIKey
HIMGKKQLLWTFCT-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

407.09805 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10533 192.0
[M+Na]+ 430.08727 201.0
[M-H]- 406.09077 192.2
[M+NH4]+ 425.13187 200.9
[M+K]+ 446.06121 195.3
[M+H-H2O]+ 390.09531 180.6
[M+HCOO]- 452.09625 204.8
[M+CH3COO]- 466.11190 219.3
[M+Na-2H]- 428.07272 193.7
[M]+ 407.09750 191.9
[M]- 407.09860 191.9
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