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

17
Patents

421.83344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.84072 157.3
[M+Na]+ 444.82266 151.2
[M-H]- 420.82616 149.2
[M+NH4]+ 439.86726 165.7
[M+K]+ 460.79660 160.5
[M+H-H2O]+ 404.83070 145.8
[M+HCOO]- 466.83164 164.0
[M+CH3COO]- 480.84729 205.0
[M+Na-2H]- 442.80811 142.9
[M]+ 421.83289 154.4
[M]- 421.83399 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