CID 3822447

3-methyl-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C14H8F3NO2S2
SMILES
CC1=C(SC2=C1C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H8F3NO2S2/c1-6-10-7(14(15,16)17)5-8(9-3-2-4-21-9)18-12(10)22-11(6)13(19)20/h2-5H,1H3,(H,19,20)
InChIKey
TWXKFVFBNXJAPT-UHFFFAOYSA-N
Compound name
3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

342.99484 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.00212 170.5
[M+Na]+ 365.98406 183.6
[M-H]- 341.98756 173.7
[M+NH4]+ 361.02866 188.3
[M+K]+ 381.95800 177.4
[M+H-H2O]+ 325.99210 164.0
[M+HCOO]- 387.99304 179.8
[M+CH3COO]- 402.00869 182.1
[M+Na-2H]- 363.96951 168.4
[M]+ 342.99429 174.0
[M]- 342.99539 174.0
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

No patent data available for this compound.