CID 3735051

1-iodo-3-methanesulfonylbenzene

Structural Information

Molecular Formula
C7H7IO2S
SMILES
CS(=O)(=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C7H7IO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey
XTSLBDJQPAYELB-UHFFFAOYSA-N
Compound name
1-iodo-3-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

281.92114 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.928416 143.0
[M+Na]+ 304.910358 145.7
[M-H]- 280.913864 140.4
[M+NH4]+ 299.954963 159.0
[M+K]+ 320.884298 149.0
[M+H-H2O]+ 264.918400 134.3
[M+HCOO]- 326.919341 157.0
[M+CH3COO]- 340.934991 184.7
[M+Na-2H]- 302.895806 136.1
[M]+ 281.92059142 143.0
[M]- 281.92168858 143.0
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