CID 485117

7-(4,5-dimethylthiazol-2-yl)-1-ethyl-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H16N2O3S
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=NC(=C(S3)C)C)C(=O)O
InChI
InChI=1S/C17H16N2O3S/c1-4-19-8-13(17(21)22)15(20)12-6-5-11(7-14(12)19)16-18-9(2)10(3)23-16/h5-8H,4H2,1-3H3,(H,21,22)
InChIKey
CZSXXSWTJZPYQO-UHFFFAOYSA-N
Compound name
7-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.08817 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.09545 174.5
[M+Na]+ 351.07739 187.2
[M-H]- 327.08089 180.3
[M+NH4]+ 346.12199 189.6
[M+K]+ 367.05133 181.2
[M+H-H2O]+ 311.08543 167.5
[M+HCOO]- 373.08637 190.6
[M+CH3COO]- 387.10202 207.5
[M+Na-2H]- 349.06284 173.9
[M]+ 328.08762 181.9
[M]- 328.08872 181.9
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.