CID 18677996

19075-61-7

Structural Information

Molecular Formula
C9H5BrO2S
SMILES
C1=CC2=C(C=C1Br)SC=C2C(=O)O
InChI
InChI=1S/C9H5BrO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKey
ZXMDECZLLPFSJO-UHFFFAOYSA-N
Compound name
6-bromo-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

255.91936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.926636 139.2
[M+Na]+ 278.908578 154.0
[M-H]- 254.912084 146.6
[M+NH4]+ 273.953183 163.2
[M+K]+ 294.882518 142.1
[M+H-H2O]+ 238.916620 141.1
[M+HCOO]- 300.917561 156.8
[M+CH3COO]- 314.933211 186.3
[M+Na-2H]- 276.894026 144.8
[M]+ 255.91881142 161.6
[M]- 255.91990858 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