CID 5277086

Schembl1042988

Structural Information

Molecular Formula
C22H22ClFN2O4
SMILES
CCCNC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)CCO)CC3=C(C(=CC=C3)Cl)F
InChI
InChI=1S/C22H22ClFN2O4/c1-2-6-25-18-11-13(9-14-4-3-5-17(23)19(14)24)10-15-20(18)26(7-8-27)12-16(21(15)28)22(29)30/h3-5,10-12,25,27H,2,6-9H2,1H3,(H,29,30)
InChIKey
DPLXDVHNJSUJDO-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-8-(propylamino)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

432.1252 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13248 200.3
[M+Na]+ 455.11442 209.7
[M-H]- 431.11792 203.1
[M+NH4]+ 450.15902 209.5
[M+K]+ 471.08836 202.1
[M+H-H2O]+ 415.12246 191.1
[M+HCOO]- 477.12340 212.7
[M+CH3COO]- 491.13905 229.3
[M+Na-2H]- 453.09987 199.9
[M]+ 432.12465 204.9
[M]- 432.12575 204.9
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