CID 10955817

256950-31-9

Structural Information

Molecular Formula
C9H9BrOS
SMILES
CC(=O)C1=C(C=CC(=C1)Br)SC
InChI
InChI=1S/C9H9BrOS/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3
InChIKey
DTTVAURXDXCCIM-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

243.95575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.96303 131.1
[M+Na]+ 266.94497 135.1
[M+NH4]+ 261.98957 137.0
[M+K]+ 282.91891 133.7
[M-H]- 242.94847 132.4
[M+Na-2H]- 264.93042 135.3
[M]+ 243.95520 131.3
[M]- 243.95630 131.3
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