CID 3084536

Benzene, 1-((diiodomethyl)sulfonyl)-3-methyl-

Structural Information

Molecular Formula
C8H8I2O2S
SMILES
CC1=CC(=CC=C1)S(=O)(=O)C(I)I
InChI
InChI=1S/C8H8I2O2S/c1-6-3-2-4-7(5-6)13(11,12)8(9)10/h2-5,8H,1H3
InChIKey
UJPHJBCTEMFRDX-UHFFFAOYSA-N
Compound name
1-(diiodomethylsulfonyl)-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

421.83344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.840716 157.3
[M+Na]+ 444.822658 151.2
[M-H]- 420.826164 149.2
[M+NH4]+ 439.867263 165.7
[M+K]+ 460.796598 160.5
[M+H-H2O]+ 404.830700 145.8
[M+HCOO]- 466.831641 164.0
[M+CH3COO]- 480.847291 205.0
[M+Na-2H]- 442.808106 142.9
[M]+ 421.83289142 154.4
[M]- 421.83398858 154.4
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