CID 474809

5-methylsulfanyl-3-[4-(3-pyridyl)phenyl]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C17H13NO2S2
SMILES
CSC1=CC(=C(S1)C(=O)O)C2=CC=C(C=C2)C3=CN=CC=C3
InChI
InChI=1S/C17H13NO2S2/c1-21-15-9-14(16(22-15)17(19)20)12-6-4-11(5-7-12)13-3-2-8-18-10-13/h2-10H,1H3,(H,19,20)
InChIKey
OYMYIDNWGKRBNN-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-3-(4-pyridin-3-ylphenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.03876 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04604 172.3
[M+Na]+ 350.02798 182.1
[M-H]- 326.03148 180.3
[M+NH4]+ 345.07258 187.2
[M+K]+ 366.00192 175.1
[M+H-H2O]+ 310.03602 165.5
[M+HCOO]- 372.03696 184.6
[M+CH3COO]- 386.05261 183.5
[M+Na-2H]- 348.01343 170.7
[M]+ 327.03821 175.6
[M]- 327.03931 175.6
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.