CID 7537499

5-bromo-1-benzothiophene-3-carbaldehyde

Structural Information

Molecular Formula
C9H5BrOS
SMILES
C1=CC2=C(C=C1Br)C(=CS2)C=O
InChI
InChI=1S/C9H5BrOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
InChIKey
LQLMHAYNFMAEHI-UHFFFAOYSA-N
Compound name
5-bromo-1-benzothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

239.92445 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.93173 134.7
[M+Na]+ 262.91367 150.7
[M-H]- 238.91717 143.6
[M+NH4]+ 257.95827 160.2
[M+K]+ 278.88761 138.8
[M+H-H2O]+ 222.92171 136.6
[M+HCOO]- 284.92265 154.7
[M+CH3COO]- 298.93830 152.3
[M+Na-2H]- 260.89912 141.8
[M]+ 239.92390 158.1
[M]- 239.92500 158.1
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