CID 18784102

2,3-dibromo-1-benzothiophene-7-carboxylic acid

Structural Information

Molecular Formula
C9H4Br2O2S
SMILES
C1=CC2=C(C(=C1)C(=O)O)SC(=C2Br)Br
InChI
InChI=1S/C9H4Br2O2S/c10-6-4-2-1-3-5(9(12)13)7(4)14-8(6)11/h1-3H,(H,12,13)
InChIKey
IQKRNWRSHCECRE-UHFFFAOYSA-N
Compound name
2,3-dibromo-1-benzothiophene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

333.8299 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.837176 137.8
[M+Na]+ 356.819118 151.8
[M-H]- 332.822624 145.6
[M+NH4]+ 351.863723 158.7
[M+K]+ 372.793058 136.0
[M+H-H2O]+ 316.827160 147.4
[M+HCOO]- 378.828101 150.9
[M+CH3COO]- 392.843751 204.3
[M+Na-2H]- 354.804566 143.5
[M]+ 333.82935142 175.0
[M]- 333.83044858 175.0
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