CID 13567980

19075-58-2

Structural Information

Molecular Formula
C9H5BrO2S
SMILES
C1=CC2=C(C=C1Br)SC(=C2)C(=O)O
InChI
InChI=1S/C9H5BrO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
InChIKey
CKBBSFOOIOHLPC-UHFFFAOYSA-N
Compound name
6-bromo-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

253
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

No literature data available for this compound.

Patent stripe

patents stripe