CID 12079025

137272-68-5

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 128.6
[M+Na]+ 226.91367 142.4
[M-H]- 202.91717 136.1
[M+NH4]+ 221.95827 154.0
[M+K]+ 242.88761 131.8
[M+H-H2O]+ 186.92171 130.0
[M+HCOO]- 248.92265 147.0
[M+CH3COO]- 262.93830 180.2
[M+Na-2H]- 224.89912 132.7
[M]+ 203.92390 149.5
[M]- 203.92500 149.5
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