CID 10130885

4-methylbenzenesulfonyl bromide

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)Br
InChI
InChI=1S/C7H7BrO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKey
NTSFJZORNYYLFW-UHFFFAOYSA-N
Compound name
4-methylbenzenesulfonyl bromide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

996
Patents

233.93501 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.94229 130.3
[M+Na]+ 256.92423 144.0
[M-H]- 232.92773 137.7
[M+NH4]+ 251.96883 152.8
[M+K]+ 272.89817 132.6
[M+H-H2O]+ 216.93227 131.6
[M+HCOO]- 278.93321 147.6
[M+CH3COO]- 292.94886 183.5
[M+Na-2H]- 254.90968 138.1
[M]+ 233.93446 151.6
[M]- 233.93556 151.6
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