CID 84812737

4-bromo-3,5-dimethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H8BrClO2S
SMILES
CC1=CC(=CC(=C1Br)C)S(=O)(=O)Cl
InChI
InChI=1S/C8H8BrClO2S/c1-5-3-7(13(10,11)12)4-6(2)8(5)9/h3-4H,1-2H3
InChIKey
YPTASDADIMSQKZ-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

281.91168 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.918956 137.9
[M+Na]+ 304.900898 153.5
[M-H]- 280.904404 145.8
[M+NH4]+ 299.945503 160.0
[M+K]+ 320.874838 140.1
[M+H-H2O]+ 264.908940 140.1
[M+HCOO]- 326.909881 150.4
[M+CH3COO]- 340.925531 192.0
[M+Na-2H]- 302.886346 143.8
[M]+ 281.91113142 161.9
[M]- 281.91222858 161.9
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