CID 2761098

1-iodo-3,5-bis(methylsulfonyl)benzene

Structural Information

Molecular Formula
C8H9IO4S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)I)S(=O)(=O)C
InChI
InChI=1S/C8H9IO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,1-2H3
InChIKey
UYRUGPWPAUYCBL-UHFFFAOYSA-N
Compound name
1-iodo-3,5-bis(methylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.8987 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.90598 163.7
[M+Na]+ 382.88792 166.5
[M-H]- 358.89142 160.8
[M+NH4]+ 377.93252 176.5
[M+K]+ 398.86186 168.2
[M+H-H2O]+ 342.89596 154.6
[M+HCOO]- 404.89690 171.1
[M+CH3COO]- 418.91255 195.8
[M+Na-2H]- 380.87337 155.0
[M]+ 359.89815 165.5
[M]- 359.89925 165.5
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

No patent data available for this compound.