CID 3084537

Diiodomethyl o-tolyl sulfone

Structural Information

Molecular Formula
C8H8I2O2S
SMILES
CC1=CC=CC=C1S(=O)(=O)C(I)I
InChI
InChI=1S/C8H8I2O2S/c1-6-4-2-3-5-7(6)13(11,12)8(9)10/h2-5,8H,1H3
InChIKey
FTUYPKMLUCGZSS-UHFFFAOYSA-N
Compound name
1-(diiodomethylsulfonyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

245
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 160.7
[M+Na]+ 444.82266 156.4
[M+NH4]+ 439.86726 159.6
[M+K]+ 460.79660 156.9
[M-H]- 420.82616 150.0
[M+Na-2H]- 442.80811 144.7
[M]+ 421.83289 155.4
[M]- 421.83399 155.4
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