CID 811774

6-methyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C15H11NO2S
SMILES
CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=CS3
InChI
InChI=1S/C15H11NO2S/c1-9-4-5-12-10(7-9)11(15(17)18)8-13(16-12)14-3-2-6-19-14/h2-8H,1H3,(H,17,18)
InChIKey
YZQFSFCRQKKUEN-UHFFFAOYSA-N
Compound name
6-methyl-2-thiophen-2-ylquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

269.05106 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.058336 158.3
[M+Na]+ 292.040278 169.6
[M-H]- 268.043784 164.9
[M+NH4]+ 287.084883 176.6
[M+K]+ 308.014218 164.1
[M+H-H2O]+ 252.048320 151.9
[M+HCOO]- 314.049261 176.3
[M+CH3COO]- 328.064911 171.4
[M+Na-2H]- 290.025726 160.8
[M]+ 269.05051142 162.8
[M]- 269.05160858 162.8
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

patents stripe