CID 2761415

1-bromo-4-((methylsulfonyl)methyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

247.95065 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe