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

42
Patents

203.92445 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.931726 128.6
[M+Na]+ 226.913668 142.4
[M-H]- 202.917174 136.1
[M+NH4]+ 221.958273 154.0
[M+K]+ 242.887608 131.8
[M+H-H2O]+ 186.921710 130.0
[M+HCOO]- 248.922651 147.0
[M+CH3COO]- 262.938301 180.2
[M+Na-2H]- 224.899116 132.7
[M]+ 203.92390142 149.5
[M]- 203.92499858 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