CID 485122

6-chloro-1-ethyl-7-(4-methyl(1,3-thiazol-2-yl))-4-oxohydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H13ClN2O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C3=NC(=CS3)C)Cl)C(=O)O
InChI
InChI=1S/C16H13ClN2O3S/c1-3-19-6-11(16(21)22)14(20)10-4-12(17)9(5-13(10)19)15-18-8(2)7-23-15/h4-7H,3H2,1-2H3,(H,21,22)
InChIKey
WVNDHNKHBWGIEH-UHFFFAOYSA-N
Compound name
6-chloro-1-ethyl-7-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.03354 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04082 175.8
[M+Na]+ 371.02276 189.5
[M-H]- 347.02626 181.7
[M+NH4]+ 366.06736 191.0
[M+K]+ 386.99670 182.5
[M+H-H2O]+ 331.03080 169.6
[M+HCOO]- 393.03174 187.6
[M+CH3COO]- 407.04739 188.0
[M+Na-2H]- 369.00821 175.4
[M]+ 348.03299 184.9
[M]- 348.03409 184.9
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.