CID 13466538

5194-37-6

Structural Information

Molecular Formula
C9H5BrO2S
SMILES
C1=CC2=C(C=C(S2)C(=O)O)C(=C1)Br
InChI
InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
LAYNZUFIYSYHIV-UHFFFAOYSA-N
Compound name
4-bromo-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

255.91936 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.92664 139.2
[M+Na]+ 278.90858 154.0
[M-H]- 254.91208 146.6
[M+NH4]+ 273.95318 163.2
[M+K]+ 294.88252 142.1
[M+H-H2O]+ 238.91662 141.1
[M+HCOO]- 300.91756 156.8
[M+CH3COO]- 314.93321 186.3
[M+Na-2H]- 276.89403 144.8
[M]+ 255.91881 161.6
[M]- 255.91991 161.6
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