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

6
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

literature stripe

Patent stripe

patents stripe