CID 625773

329222-93-7

Structural Information

Molecular Formula
C14H8ClNO2S
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(S3)Cl)C(=O)O
InChI
InChI=1S/C14H8ClNO2S/c15-13-6-5-12(19-13)11-7-9(14(17)18)8-3-1-2-4-10(8)16-11/h1-7H,(H,17,18)
InChIKey
GNBCDNSGZAPUEF-UHFFFAOYSA-N
Compound name
2-(5-chlorothiophen-2-yl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

288.99643 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.00371 159.9
[M+Na]+ 311.98565 172.4
[M-H]- 287.98915 166.6
[M+NH4]+ 307.03025 178.3
[M+K]+ 327.95959 165.7
[M+H-H2O]+ 271.99369 154.4
[M+HCOO]- 333.99463 173.7
[M+CH3COO]- 348.01028 173.1
[M+Na-2H]- 309.97110 162.6
[M]+ 288.99588 166.2
[M]- 288.99698 166.2
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