CID 84103257

4-bromo-1-benzothiophene-3-carbaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 240.931726 134.7
[M+Na]+ 262.913668 150.7
[M-H]- 238.917174 143.6
[M+NH4]+ 257.958273 160.2
[M+K]+ 278.887608 138.8
[M+H-H2O]+ 222.921710 136.6
[M+HCOO]- 284.922651 154.7
[M+CH3COO]- 298.938301 152.3
[M+Na-2H]- 260.899116 141.8
[M]+ 239.92390142 158.1
[M]- 239.92499858 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

No literature data available for this compound.

Patent stripe

patents stripe