CID 232635

Bromomethyl p-tolyl sulfone

Structural Information

Molecular Formula
C8H9BrO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CBr
InChI
InChI=1S/C8H9BrO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,6H2,1H3
InChIKey
KMWBOUMDQCYJHD-UHFFFAOYSA-N
Compound name
1-(bromomethylsulfonyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

247.95065 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95793 134.9
[M+Na]+ 270.93987 148.1
[M-H]- 246.94337 142.0
[M+NH4]+ 265.98447 156.9
[M+K]+ 286.91381 136.5
[M+H-H2O]+ 230.94791 135.9
[M+HCOO]- 292.94885 151.8
[M+CH3COO]- 306.96450 186.3
[M+Na-2H]- 268.92532 142.1
[M]+ 247.95010 156.5
[M]- 247.95120 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe