CID 2735237

1-(4-bromo-2-thienyl)ethan-1-one

Structural Information

Molecular Formula
C6H5BrOS
SMILES
CC(=O)C1=CC(=CS1)Br
InChI
InChI=1S/C6H5BrOS/c1-4(8)6-2-5(7)3-9-6/h2-3H,1H3
InChIKey
HXVLWNKFMNRJED-UHFFFAOYSA-N
Compound name
1-(4-bromothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

404
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

literature stripe

Patent stripe

patents stripe