CID 502071

Schembl7012229

Structural Information

Molecular Formula
C22H19FN2O4
SMILES
COC1=C2C(=CC(=C1C3=CC4=C(CNC4)C=C3)F)C(=O)C(=CN2C5CC5)C(=O)O
InChI
InChI=1S/C22H19FN2O4/c1-29-21-18(11-2-3-12-8-24-9-13(12)6-11)17(23)7-15-19(21)25(14-4-5-14)10-16(20(15)26)22(27)28/h2-3,6-7,10,14,24H,4-5,8-9H2,1H3,(H,27,28)
InChIKey
QIXKFCOYGSXYPV-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

394.13287 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14015 192.1
[M+Na]+ 417.12209 203.1
[M-H]- 393.12559 198.1
[M+NH4]+ 412.16669 198.6
[M+K]+ 433.09603 194.5
[M+H-H2O]+ 377.13013 183.2
[M+HCOO]- 439.13107 205.8
[M+CH3COO]- 453.14672 200.7
[M+Na-2H]- 415.10754 190.7
[M]+ 394.13232 194.5
[M]- 394.13342 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe