CID 53601891

1333953-58-4

Structural Information

Molecular Formula
C9H12BrNO2S2
SMILES
CS(=O)(=O)NCCSC1=CC(=CC=C1)Br
InChI
InChI=1S/C9H12BrNO2S2/c1-15(12,13)11-5-6-14-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
InChIKey
BOKUQIUNVXEZHH-UHFFFAOYSA-N
Compound name
N-[2-(3-bromophenyl)sulfanylethyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.94928 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.956556 142.2
[M+Na]+ 331.938498 154.0
[M-H]- 307.942004 148.3
[M+NH4]+ 326.983103 161.4
[M+K]+ 347.912438 139.9
[M+H-H2O]+ 291.946540 141.9
[M+HCOO]- 353.947481 154.2
[M+CH3COO]- 367.963131 197.9
[M+Na-2H]- 329.923946 148.2
[M]+ 308.94873142 163.6
[M]- 308.94982858 163.6
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

No patent data available for this compound.