CID 616070

25074-25-3

Structural Information

Molecular Formula
C8H7BrOS
SMILES
C1CC2=C(C=C(S2)Br)C(=O)C1
InChI
InChI=1S/C8H7BrOS/c9-8-4-5-6(10)2-1-3-7(5)11-8/h4H,1-3H2
InChIKey
BUGYSMHCYWWVFJ-UHFFFAOYSA-N
Compound name
2-bromo-6,7-dihydro-5H-1-benzothiophen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

229.9401 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.94738 132.1
[M+Na]+ 252.92932 134.7
[M+NH4]+ 247.97392 138.8
[M+K]+ 268.90326 134.4
[M-H]- 228.93282 133.2
[M+Na-2H]- 250.91477 134.4
[M]+ 229.93955 132.0
[M]- 229.94065 132.0
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