CID 737855

4-fluoro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H5FO2S
SMILES
C1=CC(=C2C=C(SC2=C1)C(=O)O)F
InChI
InChI=1S/C9H5FO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
ZKADPMNICCXSRV-UHFFFAOYSA-N
Compound name
4-fluoro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

69
Patents

195.99944 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00672 134.6
[M+Na]+ 218.98866 146.2
[M-H]- 194.99216 138.1
[M+NH4]+ 214.03326 157.3
[M+K]+ 234.96260 142.4
[M+H-H2O]+ 178.99670 129.5
[M+HCOO]- 240.99764 153.3
[M+CH3COO]- 255.01329 178.7
[M+Na-2H]- 216.97411 138.0
[M]+ 195.99889 137.6
[M]- 195.99999 137.6
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

patents stripe