CID 102538425

1-bromo-4-(1-methanesulfonylethyl)benzene

Structural Information

Molecular Formula
C9H11BrO2S
SMILES
CC(C1=CC=C(C=C1)Br)S(=O)(=O)C
InChI
InChI=1S/C9H11BrO2S/c1-7(13(2,11)12)8-3-5-9(10)6-4-8/h3-7H,1-2H3
InChIKey
BSQUQSQIKNNDRV-UHFFFAOYSA-N
Compound name
1-bromo-4-(1-methylsulfonylethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

261.9663 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97358 139.4
[M+Na]+ 284.95552 151.9
[M-H]- 260.95902 146.4
[M+NH4]+ 280.00012 160.7
[M+K]+ 300.92946 140.4
[M+H-H2O]+ 244.96356 140.3
[M+HCOO]- 306.96450 155.0
[M+CH3COO]- 320.98015 189.9
[M+Na-2H]- 282.94097 145.1
[M]+ 261.96575 160.8
[M]- 261.96685 160.8
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