CID 2761074

4-bromo-1-(bromomethyl)-2-(methylsulfonyl)benzene

Structural Information

Molecular Formula
C8H8Br2O2S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)Br)CBr
InChI
InChI=1S/C8H8Br2O2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKey
PJFOHHNHJUOESV-UHFFFAOYSA-N
Compound name
4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

325.86118 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.86846 132.2
[M+Na]+ 348.85040 145.1
[M-H]- 324.85390 139.9
[M+NH4]+ 343.89500 151.6
[M+K]+ 364.82434 128.9
[M+H-H2O]+ 308.85844 141.1
[M+HCOO]- 370.85938 144.7
[M+CH3COO]- 384.87503 204.3
[M+Na-2H]- 346.83585 139.4
[M]+ 325.86063 168.9
[M]- 325.86173 168.9
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