CID 126750069

5-fluoro-3-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H5FO2S
SMILES
CC1=C(SC(=C1)F)C(=O)O
InChI
InChI=1S/C6H5FO2S/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
InChIKey
OJQBLXSEALSWFM-UHFFFAOYSA-N
Compound name
5-fluoro-3-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

159.99944 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.00672 127.2
[M+Na]+ 182.98866 137.4
[M-H]- 158.99216 129.4
[M+NH4]+ 178.03326 150.1
[M+K]+ 198.96260 135.1
[M+H-H2O]+ 142.99670 122.2
[M+HCOO]- 204.99764 145.2
[M+CH3COO]- 219.01329 172.5
[M+Na-2H]- 180.97411 127.8
[M]+ 159.99889 128.4
[M]- 159.99999 128.4
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