CID 84743791

3-bromo-5-chloro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H4BrClO2S
SMILES
C1=CC2=C(C=C1Cl)C(=C(S2)C(=O)O)Br
InChI
InChI=1S/C9H4BrClO2S/c10-7-5-3-4(11)1-2-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKey
OEHRHVQVUYLZCP-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

289.8804 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.88768 141.9
[M+Na]+ 312.86962 146.6
[M+NH4]+ 307.91422 147.8
[M+K]+ 328.84356 146.2
[M-H]- 288.87312 142.5
[M+Na-2H]- 310.85507 144.9
[M]+ 289.87985 142.2
[M]- 289.88095 142.2
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