CID 3845870

477859-21-5

Structural Information

Molecular Formula
C13H11BrOS2
SMILES
C1=CSC(=C1)C(=O)CCSC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H11BrOS2/c14-10-3-5-11(6-4-10)16-9-7-12(15)13-2-1-8-17-13/h1-6,8H,7,9H2
InChIKey
LOFVZDMPBHMUMZ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.94348 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.95076 152.2
[M+Na]+ 348.93270 165.1
[M-H]- 324.93620 161.9
[M+NH4]+ 343.97730 173.2
[M+K]+ 364.90664 151.8
[M+H-H2O]+ 308.94074 153.1
[M+HCOO]- 370.94168 165.2
[M+CH3COO]- 384.95733 199.7
[M+Na-2H]- 346.91815 154.2
[M]+ 325.94293 174.2
[M]- 325.94403 174.2
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.