CID 71683840

4-(4-fluorophenyl)-5-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H9FO2S
SMILES
CC1=C(C=C(S1)C(=O)O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H9FO2S/c1-7-10(6-11(16-7)12(14)15)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
InChIKey
JXNYHJRYTXQDTG-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03073 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03801 147.8
[M+Na]+ 259.01995 157.9
[M-H]- 235.02345 153.2
[M+NH4]+ 254.06455 167.7
[M+K]+ 274.99389 153.5
[M+H-H2O]+ 219.02799 141.5
[M+HCOO]- 281.02893 165.6
[M+CH3COO]- 295.04458 187.3
[M+Na-2H]- 257.00540 147.2
[M]+ 236.03018 149.3
[M]- 236.03128 149.3
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.