CID 21822898

3-bromo-1-benzothiophen-4-ol

Structural Information

Molecular Formula
C8H5BrOS
SMILES
C1=CC(=C2C(=C1)SC=C2Br)O
InChI
InChI=1S/C8H5BrOS/c9-5-4-11-7-3-1-2-6(10)8(5)7/h1-4,10H
InChIKey
BIXYSKIJYNQIGR-UHFFFAOYSA-N
Compound name
3-bromo-1-benzothiophen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

227.92445 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.93173 131.7
[M+Na]+ 250.91367 147.3
[M-H]- 226.91717 139.3
[M+NH4]+ 245.95827 157.1
[M+K]+ 266.88761 135.3
[M+H-H2O]+ 210.92171 133.9
[M+HCOO]- 272.92265 150.4
[M+CH3COO]- 286.93830 148.9
[M+Na-2H]- 248.89912 138.9
[M]+ 227.92390 153.7
[M]- 227.92500 153.7
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