CID 3439737

477334-38-6

Structural Information

Molecular Formula
C16H13BrO3S
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CCSC3=CC=C(C=C3)Br
InChI
InChI=1S/C16H13BrO3S/c17-12-2-4-13(5-3-12)21-8-7-14(18)11-1-6-15-16(9-11)20-10-19-15/h1-6,9H,7-8,10H2
InChIKey
LEYRLOVVUKJAKW-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.97687 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.98415 171.7
[M+Na]+ 386.96609 183.3
[M-H]- 362.96959 183.2
[M+NH4]+ 382.01069 189.2
[M+K]+ 402.94003 174.0
[M+H-H2O]+ 346.97413 172.5
[M+HCOO]- 408.97507 186.1
[M+CH3COO]- 422.99072 185.8
[M+Na-2H]- 384.95154 175.9
[M]+ 363.97632 195.4
[M]- 363.97742 195.4
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.