CID 12317268

2-bromo-1-benzothiophene-3-carbaldehyde

Structural Information

Molecular Formula
C9H5BrOS
SMILES
C1=CC=C2C(=C1)C(=C(S2)Br)C=O
InChI
InChI=1S/C9H5BrOS/c10-9-7(5-11)6-3-1-2-4-8(6)12-9/h1-5H
InChIKey
VGDOLCVWJLNMHX-UHFFFAOYSA-N
Compound name
2-bromo-1-benzothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

239.92445 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe