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

3
Patents

281.92114 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.928416 140.0
[M+Na]+ 304.910358 141.9
[M-H]- 280.913864 138.9
[M+NH4]+ 299.954963 156.3
[M+K]+ 320.884298 148.0
[M+H-H2O]+ 264.918400 132.2
[M+HCOO]- 326.919341 151.9
[M+CH3COO]- 340.934991 150.0
[M+Na-2H]- 302.895806 133.6
[M]+ 281.92059142 140.0
[M]- 281.92168858 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