CID 463745

149092-00-2

Structural Information

Molecular Formula
C21H20FN3O3
SMILES
CC1=CC=C(C=C1)N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C21H20FN3O3/c1-13-2-4-14(5-3-13)25-12-16(21(27)28)20(26)15-10-17(22)19(11-18(15)25)24-8-6-23-7-9-24/h2-5,10-12,23H,6-9H2,1H3,(H,27,28)
InChIKey
QEFDSJQBPGAMEG-UHFFFAOYSA-N
Compound name
6-fluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

381.14886 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15614 192.7
[M+Na]+ 404.13808 200.1
[M-H]- 380.14158 195.2
[M+NH4]+ 399.18268 199.4
[M+K]+ 420.11202 192.3
[M+H-H2O]+ 364.14612 180.4
[M+HCOO]- 426.14706 202.7
[M+CH3COO]- 440.16271 199.7
[M+Na-2H]- 402.12353 192.4
[M]+ 381.14831 187.3
[M]- 381.14941 187.3
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