CID 130787150

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

Structural Information

Molecular Formula
C9H4BrClO2S
SMILES
C1=CC(=C(C2=C1SC(=C2)C(=O)O)Br)Cl
InChI
InChI=1S/C9H4BrClO2S/c10-8-4-3-7(9(12)13)14-6(4)2-1-5(8)11/h1-3H,(H,12,13)
InChIKey
BQYHPIJNIPMCQW-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 143.8
[M+Na]+ 312.86962 160.3
[M-H]- 288.87312 151.6
[M+NH4]+ 307.91422 167.6
[M+K]+ 328.84356 146.7
[M+H-H2O]+ 272.87766 146.7
[M+HCOO]- 334.87860 157.1
[M+CH3COO]- 348.89425 160.3
[M+Na-2H]- 310.85507 148.6
[M]+ 289.87985 168.3
[M]- 289.88095 168.3
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