CID 461439

Pd 111518

Structural Information

Molecular Formula
C16H13FN4O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C3=NC(=NC=C3)N)F)C(=O)O
InChI
InChI=1S/C16H13FN4O3/c1-2-21-7-10(15(23)24)14(22)9-5-11(17)8(6-13(9)21)12-3-4-19-16(18)20-12/h3-7H,2H2,1H3,(H,23,24)(H2,18,19,20)
InChIKey
KVZSDKRWVWERGT-UHFFFAOYSA-N
Compound name
7-(2-aminopyrimidin-4-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

328.09717 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10445 176.5
[M+Na]+ 351.08639 187.7
[M-H]- 327.08989 178.4
[M+NH4]+ 346.13099 186.5
[M+K]+ 367.06033 181.4
[M+H-H2O]+ 311.09443 165.8
[M+HCOO]- 373.09537 193.4
[M+CH3COO]- 387.11102 211.8
[M+Na-2H]- 349.07184 179.5
[M]+ 328.09662 176.6
[M]- 328.09772 176.6
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.