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 140.0
[M+Na]+ 252.94967 153.1
[M-H]- 228.95317 143.8
[M+NH4]+ 247.99427 162.5
[M+K]+ 268.92361 147.6
[M+H-H2O]+ 212.95771 136.1
[M+HCOO]- 274.95865 154.1
[M+CH3COO]- 288.97430 183.6
[M+Na-2H]- 250.93512 142.4
[M]+ 229.95990 145.3
[M]- 229.96100 145.3
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

patents stripe