CID 82972459

1-[5-bromo-2-(tert-butylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C12H15BrOS
SMILES
CC(=O)C1=C(C=CC(=C1)Br)SC(C)(C)C
InChI
InChI=1S/C12H15BrOS/c1-8(14)10-7-9(13)5-6-11(10)15-12(2,3)4/h5-7H,1-4H3
InChIKey
FXWHBGZRGXOMSM-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-tert-butylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0027 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.00998 149.3
[M+Na]+ 308.99192 161.3
[M-H]- 284.99542 156.2
[M+NH4]+ 304.03652 170.1
[M+K]+ 324.96586 149.3
[M+H-H2O]+ 268.99996 149.9
[M+HCOO]- 331.00090 163.5
[M+CH3COO]- 345.01655 197.6
[M+Na-2H]- 306.97737 152.9
[M]+ 286.00215 171.2
[M]- 286.00325 171.2
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

No patent data available for this compound.