CID 3009593

1-(2-fluoroethyl)-7-(2-fluoroethylamino)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C14H13F2N3O5
SMILES
C1=C2C(=CC(=C1[N+](=O)[O-])NCCF)N(C=C(C2=O)C(=O)O)CCF
InChI
InChI=1S/C14H13F2N3O5/c15-1-3-17-10-6-11-8(5-12(10)19(23)24)13(20)9(14(21)22)7-18(11)4-2-16/h5-7,17H,1-4H2,(H,21,22)
InChIKey
UKYRZYOUCFMHLX-UHFFFAOYSA-N
Compound name
1-(2-fluoroethyl)-7-(2-fluoroethylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.08234 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08962 169.2
[M+Na]+ 364.07156 177.1
[M-H]- 340.07506 169.0
[M+NH4]+ 359.11616 180.7
[M+K]+ 380.04550 168.9
[M+H-H2O]+ 324.07960 164.2
[M+HCOO]- 386.08054 188.8
[M+CH3COO]- 400.09619 206.8
[M+Na-2H]- 362.05701 174.2
[M]+ 341.08179 168.2
[M]- 341.08289 168.2
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.