CID 3017666

4-(2-bromoacetyl)-3-(methylthio)phenyl acetate

Structural Information

Molecular Formula
C11H11BrO3S
SMILES
CC(=O)OC1=CC(=C(C=C1)C(=O)CBr)SC
InChI
InChI=1S/C11H11BrO3S/c1-7(13)15-8-3-4-9(10(14)6-12)11(5-8)16-2/h3-5H,6H2,1-2H3
InChIKey
WXGUAWDYFDYWSE-UHFFFAOYSA-N
Compound name
[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.96124 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.96852 149.1
[M+Na]+ 324.95046 160.7
[M-H]- 300.95396 155.8
[M+NH4]+ 319.99506 168.8
[M+K]+ 340.92440 149.4
[M+H-H2O]+ 284.95850 149.0
[M+HCOO]- 346.95944 164.6
[M+CH3COO]- 360.97509 198.2
[M+Na-2H]- 322.93591 151.6
[M]+ 301.96069 172.5
[M]- 301.96179 172.5
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.