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 134.7
[M+Na]+ 266.94497 147.6
[M-H]- 242.94847 141.9
[M+NH4]+ 261.98957 157.0
[M+K]+ 282.91891 136.0
[M+H-H2O]+ 226.95301 135.5
[M+HCOO]- 288.95395 151.3
[M+CH3COO]- 302.96960 189.5
[M+Na-2H]- 264.93042 139.2
[M]+ 243.95520 156.2
[M]- 243.95630 156.2
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