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

4
Patents

333.8299 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.83718 137.8
[M+Na]+ 356.81912 151.8
[M-H]- 332.82262 145.6
[M+NH4]+ 351.86372 158.7
[M+K]+ 372.79306 136.0
[M+H-H2O]+ 316.82716 147.4
[M+HCOO]- 378.82810 150.9
[M+CH3COO]- 392.84375 204.3
[M+Na-2H]- 354.80457 143.5
[M]+ 333.82935 175.0
[M]- 333.83045 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