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

80
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 135.5
[M+Na]+ 252.92932 148.9
[M-H]- 228.93282 143.4
[M+NH4]+ 247.97392 161.1
[M+K]+ 268.90326 137.8
[M+H-H2O]+ 212.93736 137.6
[M+HCOO]- 274.93830 151.7
[M+CH3COO]- 288.95395 151.8
[M+Na-2H]- 250.91477 140.3
[M]+ 229.93955 154.6
[M]- 229.94065 154.6
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