CID 3798578

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

Structural Information

Molecular Formula
C9H4ClFO2S
SMILES
C1=CC(=C2C(=C1)SC(=C2Cl)C(=O)O)F
InChI
InChI=1S/C9H4ClFO2S/c10-7-6-4(11)2-1-3-5(6)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKey
RMXOFPIRXDWBGE-UHFFFAOYSA-N
Compound name
3-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

229.96045 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96773 141.7
[M+Na]+ 252.94967 154.9
[M+NH4]+ 247.99427 150.8
[M+K]+ 268.92361 148.2
[M-H]- 228.95317 142.4
[M+Na-2H]- 250.93512 146.8
[M]+ 229.95990 144.5
[M]- 229.96100 144.5
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