CID 502070

Schembl7006628

Structural Information

Molecular Formula
C21H17FN2O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)C4=CC5=C(CNC5)C=C4)F)C(=O)O
InChI
InChI=1S/C21H17FN2O3/c22-18-6-16-19(24(14-3-4-14)10-17(20(16)25)21(26)27)7-15(18)11-1-2-12-8-23-9-13(12)5-11/h1-2,5-7,10,14,23H,3-4,8-9H2,(H,26,27)
InChIKey
KHTYSQKMUMOWQN-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

364.1223 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12958 184.1
[M+Na]+ 387.11152 195.1
[M-H]- 363.11502 190.0
[M+NH4]+ 382.15612 191.7
[M+K]+ 403.08546 186.1
[M+H-H2O]+ 347.11956 175.2
[M+HCOO]- 409.12050 198.2
[M+CH3COO]- 423.13615 193.1
[M+Na-2H]- 385.09697 183.8
[M]+ 364.12175 184.4
[M]- 364.12285 184.4
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