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

10
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

literature stripe

Patent stripe

patents stripe