CID 372295

Nsc647354

Structural Information

Molecular Formula
C11H11IO2S2
SMILES
C1CSC(SC1)C2=CC3=C(C=C2I)OCO3
InChI
InChI=1S/C11H11IO2S2/c12-8-5-10-9(13-6-14-10)4-7(8)11-15-2-1-3-16-11/h4-5,11H,1-3,6H2
InChIKey
DWDQPRSTYAEEQC-UHFFFAOYSA-N
Compound name
5-(1,3-dithian-2-yl)-6-iodo-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.92453 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.93181 157.9
[M+Na]+ 388.91375 159.1
[M-H]- 364.91725 158.9
[M+NH4]+ 383.95835 171.2
[M+K]+ 404.88769 163.2
[M+H-H2O]+ 348.92179 150.0
[M+HCOO]- 410.92273 162.9
[M+CH3COO]- 424.93838 165.9
[M+Na-2H]- 386.89920 148.4
[M]+ 365.92398 155.7
[M]- 365.92508 155.7
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

No patent data available for this compound.