CID 12079025

1-(2-bromothiophen-3-yl)ethanone

Structural Information

Molecular Formula
C6H5BrOS
SMILES
CC(=O)C1=C(SC=C1)Br
InChI
InChI=1S/C6H5BrOS/c1-4(8)5-2-3-9-6(5)7/h2-3H,1H3
InChIKey
ZHHOBQRITJIZBU-UHFFFAOYSA-N
Compound name
1-(2-bromothiophen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

203.92445 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.93173 126.7
[M+Na]+ 226.91367 129.0
[M+NH4]+ 221.95827 132.5
[M+K]+ 242.88761 129.6
[M-H]- 202.91717 127.0
[M+Na-2H]- 224.89912 129.5
[M]+ 203.92390 126.2
[M]- 203.92500 126.2
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