CID 618035

5-bromo-benzo[b]thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C9H5BrOS
SMILES
C1=CC2=C(C=C1Br)C=C(S2)C=O
InChI
InChI=1S/C9H5BrOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H
InChIKey
JCWGQAINAKCVJX-UHFFFAOYSA-N
Compound name
5-bromo-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

239.92445 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

patents stripe