CID 841819

438613-29-7

Structural Information

Molecular Formula
C9H4BrClO2S
SMILES
C1=CC2=C(C=C1Br)SC(=C2Cl)C(=O)O
InChI
InChI=1S/C9H4BrClO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKey
YTGVICLKMKCFAJ-UHFFFAOYSA-N
Compound name
6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
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

literature stripe

Patent stripe

patents stripe