CID 636253

Tetraiodo-2-sulfobenzoic anhydride

Structural Information

Molecular Formula
C7I4O4S
SMILES
C12=C(C(=C(C(=C1I)I)I)I)S(=O)(=O)OC2=O
InChI
InChI=1S/C7I4O4S/c8-2-1-6(5(11)4(10)3(2)9)16(13,14)15-7(1)12
InChIKey
UQDQTEHMZFWZSX-UHFFFAOYSA-N
Compound name
4,5,6,7-tetraiodo-1,1-dioxo-2,1lambda6-benzoxathiol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

687.5696 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.57688 162.1
[M+Na]+ 710.55882 150.6
[M-H]- 686.56232 155.8
[M+NH4]+ 705.60342 163.0
[M+K]+ 726.53276 165.0
[M+H-H2O]+ 670.56686 152.9
[M+HCOO]- 732.56780 161.6
[M+CH3COO]- 746.58345 237.2
[M+Na-2H]- 708.54427 146.7
[M]+ 687.56905 158.9
[M]- 687.57015 158.9
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