CID 372798

Nsc648421

Structural Information

Molecular Formula
C16H13BrO2S2
SMILES
C1CSC(S1)C2=CC3=C(C=C2C4=CC=C(C=C4)Br)OCO3
InChI
InChI=1S/C16H13BrO2S2/c17-11-3-1-10(2-4-11)12-7-14-15(19-9-18-14)8-13(12)16-20-5-6-21-16/h1-4,7-8,16H,5-6,9H2
InChIKey
MEIILGLHUWIVLW-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-6-(1,3-dithiolan-2-yl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.95404 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.96132 168.3
[M+Na]+ 402.94326 182.1
[M-H]- 378.94676 183.2
[M+NH4]+ 397.98786 188.0
[M+K]+ 418.91720 172.8
[M+H-H2O]+ 362.95130 172.1
[M+HCOO]- 424.95224 179.2
[M+CH3COO]- 438.96789 183.2
[M+Na-2H]- 400.92871 170.0
[M]+ 379.95349 189.7
[M]- 379.95459 189.7
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.