CID 118523310

2-(iodomethyl)-2h,3h-thieno[3,4-b][1,4]dioxine

Structural Information

Molecular Formula
C7H7IO2S
SMILES
C1C(OC2=CSC=C2O1)CI
InChI
InChI=1S/C7H7IO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2
InChIKey
YHXGSOPDAGREEK-UHFFFAOYSA-N
Compound name
3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

281.92114 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.92842 140.0
[M+Na]+ 304.91036 141.9
[M-H]- 280.91386 138.9
[M+NH4]+ 299.95496 156.3
[M+K]+ 320.88430 148.0
[M+H-H2O]+ 264.91840 132.2
[M+HCOO]- 326.91934 151.9
[M+CH3COO]- 340.93499 150.0
[M+Na-2H]- 302.89581 133.6
[M]+ 281.92059 140.0
[M]- 281.92169 140.0
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