CID 473536

Chembl42878

Structural Information

Molecular Formula
C18H23FN2O3
SMILES
CC(C)(C)NC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C18H23FN2O3/c1-17(2,3)20-13-8-14-10(7-12(13)19)15(22)11(16(23)24)9-21(14)18(4,5)6/h7-9,20H,1-6H3,(H,23,24)
InChIKey
NSQRLZNSMOWYJY-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(tert-butylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.16928 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17656 179.1
[M+Na]+ 357.15850 188.1
[M-H]- 333.16200 180.5
[M+NH4]+ 352.20310 192.7
[M+K]+ 373.13244 184.4
[M+H-H2O]+ 317.16654 172.0
[M+HCOO]- 379.16748 194.2
[M+CH3COO]- 393.18313 214.9
[M+Na-2H]- 355.14395 182.5
[M]+ 334.16873 180.8
[M]- 334.16983 180.8
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

No patent data available for this compound.