CID 22462171

2-bromo-1-[2-(methylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C9H9BrOS
SMILES
CSC1=CC=CC=C1C(=O)CBr
InChI
InChI=1S/C9H9BrOS/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3
InChIKey
AUNZTDLSWWLACK-UHFFFAOYSA-N
Compound name
2-bromo-1-(2-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

243.95575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.96303 135.7
[M+Na]+ 266.94497 147.8
[M-H]- 242.94847 142.5
[M+NH4]+ 261.98957 157.7
[M+K]+ 282.91891 136.2
[M+H-H2O]+ 226.95301 136.3
[M+HCOO]- 288.95395 152.4
[M+CH3COO]- 302.96960 188.4
[M+Na-2H]- 264.93042 140.8
[M]+ 243.95520 156.8
[M]- 243.95630 156.8
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

patents stripe