CID 359388

5-bromo-6-(1,3-dithian-2-yl)-1,3-benzodioxole

Structural Information

Molecular Formula
C11H11BrO2S2
SMILES
C1CSC(SC1)C2=CC3=C(C=C2Br)OCO3
InChI
InChI=1S/C11H11BrO2S2/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
ADJWQNNVELNXKP-UHFFFAOYSA-N
Compound name
5-bromo-6-(1,3-dithian-2-yl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

317.9384 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.94568 148.0
[M+Na]+ 340.92762 160.1
[M-H]- 316.93112 159.1
[M+NH4]+ 335.97222 168.0
[M+K]+ 356.90156 151.0
[M+H-H2O]+ 300.93566 150.9
[M+HCOO]- 362.93660 156.5
[M+CH3COO]- 376.95225 162.8
[M+Na-2H]- 338.91307 152.5
[M]+ 317.93785 167.3
[M]- 317.93895 167.3
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