CID 479036

7-(3-amino-2,2-dimethyl-propylamino)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CC(C)(CN)CNC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C3CC3)F
InChI
InChI=1S/C18H22FN3O3/c1-18(2,8-20)9-21-14-6-15-11(5-13(14)19)16(23)12(17(24)25)7-22(15)10-3-4-10/h5-7,10,21H,3-4,8-9,20H2,1-2H3,(H,24,25)
InChIKey
SCAQLVGNXOQTRP-UHFFFAOYSA-N
Compound name
7-[(3-amino-2,2-dimethylpropyl)amino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.16452 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 178.3
[M+Na]+ 370.15374 187.6
[M-H]- 346.15724 182.5
[M+NH4]+ 365.19834 185.8
[M+K]+ 386.12768 181.0
[M+H-H2O]+ 330.16178 170.4
[M+HCOO]- 392.16272 195.9
[M+CH3COO]- 406.17837 220.7
[M+Na-2H]- 368.13919 180.7
[M]+ 347.16397 180.5
[M]- 347.16507 180.5
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

No patent data available for this compound.