CID 465555

Pd160790

Structural Information

Molecular Formula
C19H21ClFN3O3
SMILES
CCC1CN(CCN1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21ClFN3O3/c1-2-10-8-23(6-5-22-10)17-14(21)7-12-16(15(17)20)24(11-3-4-11)9-13(18(12)25)19(26)27/h7,9-11,22H,2-6,8H2,1H3,(H,26,27)
InChIKey
PNZGBOONIUJWJM-UHFFFAOYSA-N
Compound name
8-chloro-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

393.12555 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13283 194.1
[M+Na]+ 416.11477 204.3
[M-H]- 392.11827 196.8
[M+NH4]+ 411.15937 197.6
[M+K]+ 432.08871 194.8
[M+H-H2O]+ 376.12281 184.2
[M+HCOO]- 438.12375 200.0
[M+CH3COO]- 452.13940 201.0
[M+Na-2H]- 414.10022 191.5
[M]+ 393.12500 194.4
[M]- 393.12610 194.4
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