CID 483129

1-ethyl-7-(2-methylsulfanylthiazol-4-yl)-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H14N2O3S2
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CSC(=N3)SC)C(=O)O
InChI
InChI=1S/C16H14N2O3S2/c1-3-18-7-11(15(20)21)14(19)10-5-4-9(6-13(10)18)12-8-23-16(17-12)22-2/h4-8H,3H2,1-2H3,(H,20,21)
InChIKey
VWTZFCRAIBCYSY-UHFFFAOYSA-N
Compound name
1-ethyl-7-(2-methylsulfanyl-1,3-thiazol-4-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05188 175.4
[M+Na]+ 369.03382 187.8
[M-H]- 345.03732 180.5
[M+NH4]+ 364.07842 189.8
[M+K]+ 385.00776 180.8
[M+H-H2O]+ 329.04186 169.1
[M+HCOO]- 391.04280 186.6
[M+CH3COO]- 405.05845 186.7
[M+Na-2H]- 367.01927 174.8
[M]+ 346.04405 183.1
[M]- 346.04515 183.1
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.