CID 484061

Wq-3098

Structural Information

Molecular Formula
C20H18F3N3O3
SMILES
CC1=C2C(=CC(=C1NC(C)C)F)C(=O)C(=CN2C3=C(C=C(C(=C3)N)F)F)C(=O)O
InChI
InChI=1S/C20H18F3N3O3/c1-8(2)25-17-9(3)18-10(4-14(17)23)19(27)11(20(28)29)7-26(18)16-6-15(24)12(21)5-13(16)22/h4-8,25H,24H2,1-3H3,(H,28,29)
InChIKey
VMVVQTXNNZIFCG-UHFFFAOYSA-N
Compound name
1-(5-amino-2,4-difluorophenyl)-6-fluoro-8-methyl-4-oxo-7-(propan-2-ylamino)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.13004 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13732 195.5
[M+Na]+ 428.11926 206.4
[M-H]- 404.12276 197.8
[M+NH4]+ 423.16386 205.4
[M+K]+ 444.09320 200.3
[M+H-H2O]+ 388.12730 184.2
[M+HCOO]- 450.12824 211.4
[M+CH3COO]- 464.14389 233.9
[M+Na-2H]- 426.10471 192.2
[M]+ 405.12949 193.8
[M]- 405.13059 193.8
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.