CID 901439

70060-13-8

Structural Information

Molecular Formula
C9H5FO2S
SMILES
C1=CC2=C(C=C1F)C=C(S2)C(=O)O
InChI
InChI=1S/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
PLVPMOSTGNZKQQ-UHFFFAOYSA-N
Compound name
5-fluoro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
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

No literature data available for this compound.

Patent stripe

patents stripe