CID 750330

34576-92-6

Structural Information

Molecular Formula
C9H4ClFO2S
SMILES
C1=CC2=C(C=C1F)SC(=C2Cl)C(=O)O
InChI
InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKey
HSRSWUJIPYUCSE-UHFFFAOYSA-N
Compound name
3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

121
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

literature stripe

Patent stripe

patents stripe