CID 28818946

1-[5-(2-bromophenyl)thiophen-2-yl]ethan-1-one

Structural Information

Molecular Formula
C12H9BrOS
SMILES
CC(=O)C1=CC=C(S1)C2=CC=CC=C2Br
InChI
InChI=1S/C12H9BrOS/c1-8(14)11-6-7-12(15-11)9-4-2-3-5-10(9)13/h2-7H,1H3
InChIKey
JRAIRAGKWDGNMB-UHFFFAOYSA-N
Compound name
1-[5-(2-bromophenyl)thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.95575 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.96303 148.6
[M+Na]+ 302.94497 161.9
[M-H]- 278.94847 159.0
[M+NH4]+ 297.98957 171.1
[M+K]+ 318.91891 150.0
[M+H-H2O]+ 262.95301 149.4
[M+HCOO]- 324.95395 166.8
[M+CH3COO]- 338.96960 193.7
[M+Na-2H]- 300.93042 151.5
[M]+ 279.95520 169.8
[M]- 279.95630 169.8
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

No patent data available for this compound.