CID 372303

Nsc647362

Structural Information

Molecular Formula
C14H19IO3S2
SMILES
CC1(SCCCS1)C2=CC(=C(C(=C2I)OC)OC)OC
InChI
InChI=1S/C14H19IO3S2/c1-14(19-6-5-7-20-14)9-8-10(16-2)12(17-3)13(18-4)11(9)15/h8H,5-7H2,1-4H3
InChIKey
DTRRWXMNPYMTEC-UHFFFAOYSA-N
Compound name
2-(2-iodo-3,4,5-trimethoxyphenyl)-2-methyl-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.98203 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.98931 176.6
[M+Na]+ 448.97125 176.6
[M-H]- 424.97475 175.2
[M+NH4]+ 444.01585 189.0
[M+K]+ 464.94519 178.8
[M+H-H2O]+ 408.97929 166.7
[M+HCOO]- 470.98023 181.8
[M+CH3COO]- 484.99588 211.2
[M+Na-2H]- 446.95670 164.8
[M]+ 425.98148 177.9
[M]- 425.98258 177.9
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

No patent data available for this compound.