CID 484064

Schembl7007562

Structural Information

Molecular Formula
C20H18F3N3O4
SMILES
CC1=C2C(=CC(=C1NCCCO)F)C(=O)C(=CN2C3=C(C=C(C(=C3)N)F)F)C(=O)O
InChI
InChI=1S/C20H18F3N3O4/c1-9-17(25-3-2-4-27)14(23)5-10-18(9)26(8-11(19(10)28)20(29)30)16-7-15(24)12(21)6-13(16)22/h5-8,25,27H,2-4,24H2,1H3,(H,29,30)
InChIKey
YYMOXJXKTYYLRL-UHFFFAOYSA-N
Compound name
1-(5-amino-2,4-difluorophenyl)-6-fluoro-7-(3-hydroxypropylamino)-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

421.12494 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13222 198.4
[M+Na]+ 444.11416 208.9
[M-H]- 420.11766 199.3
[M+NH4]+ 439.15876 206.9
[M+K]+ 460.08810 202.2
[M+H-H2O]+ 404.12220 186.9
[M+HCOO]- 466.12314 213.9
[M+CH3COO]- 480.13879 233.2
[M+Na-2H]- 442.09961 196.0
[M]+ 421.12439 197.0
[M]- 421.12549 197.0
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

patents stripe