CID 5277094

Schembl1043831

Structural Information

Molecular Formula
C21H20ClFN2O4
SMILES
CN(C)C1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C21H20ClFN2O4/c1-24(2)17-10-18-14(20(27)15(21(28)29)11-25(18)6-7-26)9-13(17)8-12-4-3-5-16(22)19(12)23/h3-5,9-11,26H,6-8H2,1-2H3,(H,28,29)
InChIKey
FJYHIBIAJCRPPZ-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

418.10956 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11684 195.1
[M+Na]+ 441.09878 205.1
[M-H]- 417.10228 199.6
[M+NH4]+ 436.14338 205.6
[M+K]+ 457.07272 199.1
[M+H-H2O]+ 401.10682 186.0
[M+HCOO]- 463.10776 208.4
[M+CH3COO]- 477.12341 229.5
[M+Na-2H]- 439.08423 194.6
[M]+ 418.10901 200.7
[M]- 418.11011 200.7
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