CID 479015

7-[(2-amino-2-methyl-propyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
CC(C)(CNC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C3CC3)F)N
InChI
InChI=1S/C17H20FN3O3/c1-17(2,19)8-20-13-6-14-10(5-12(13)18)15(22)11(16(23)24)7-21(14)9-3-4-9/h5-7,9,20H,3-4,8,19H2,1-2H3,(H,23,24)
InChIKey
QEFNRWQPRWYOAR-UHFFFAOYSA-N
Compound name
7-[(2-amino-2-methylpropyl)amino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.14886 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15614 174.2
[M+Na]+ 356.13808 184.0
[M-H]- 332.14158 178.6
[M+NH4]+ 351.18268 182.2
[M+K]+ 372.11202 177.5
[M+H-H2O]+ 316.14612 166.4
[M+HCOO]- 378.14706 192.1
[M+CH3COO]- 392.16271 217.8
[M+Na-2H]- 354.12353 177.0
[M]+ 333.14831 176.0
[M]- 333.14941 176.0
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.