CID 461407

Pd 111700

Structural Information

Molecular Formula
C16H14FN3O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C3=CSC(=N3)CN)F)C(=O)O
InChI
InChI=1S/C16H14FN3O3S/c1-2-20-6-10(16(22)23)15(21)9-3-11(17)8(4-13(9)20)12-7-24-14(5-18)19-12/h3-4,6-7H,2,5,18H2,1H3,(H,22,23)
InChIKey
QHIGSAKFRXBDBY-UHFFFAOYSA-N
Compound name
7-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

347.074 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08128 176.9
[M+Na]+ 370.06322 189.0
[M-H]- 346.06672 180.8
[M+NH4]+ 365.10782 190.4
[M+K]+ 386.03716 182.4
[M+H-H2O]+ 330.07126 168.7
[M+HCOO]- 392.07220 192.6
[M+CH3COO]- 406.08785 211.8
[M+Na-2H]- 368.04867 176.1
[M]+ 347.07345 181.4
[M]- 347.07455 181.4
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.