CID 2819751

3-(3-chlorophenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C13H8ClNO2S2
SMILES
CSC1=C(C(=C(S1)C(=O)O)C2=CC(=CC=C2)Cl)C#N
InChI
InChI=1S/C13H8ClNO2S2/c1-18-13-9(6-15)10(11(19-13)12(16)17)7-3-2-4-8(14)5-7/h2-5H,1H3,(H,16,17)
InChIKey
LWQYECDLWRDJLA-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.9685 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.97578 176.5
[M+Na]+ 331.95772 190.0
[M-H]- 307.96122 183.1
[M+NH4]+ 327.00232 193.2
[M+K]+ 347.93166 182.6
[M+H-H2O]+ 291.96576 166.0
[M+HCOO]- 353.96670 182.4
[M+CH3COO]- 367.98235 208.5
[M+Na-2H]- 329.94317 173.2
[M]+ 308.96795 177.1
[M]- 308.96905 177.1
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