CID 3338511

882749-17-9

Structural Information

Molecular Formula
C16H15BrO2S
SMILES
COC1=CC=C(C=C1)C(=O)CCSC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H15BrO2S/c1-19-14-6-2-12(3-7-14)16(18)10-11-20-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3
InChIKey
IJAYGVVZVDZPDP-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.99762 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.00490 164.1
[M+Na]+ 372.98684 174.9
[M-H]- 348.99034 173.3
[M+NH4]+ 368.03144 181.8
[M+K]+ 388.96078 162.4
[M+H-H2O]+ 332.99488 163.2
[M+HCOO]- 394.99582 180.3
[M+CH3COO]- 409.01147 206.7
[M+Na-2H]- 370.97229 167.5
[M]+ 349.99707 186.9
[M]- 349.99817 186.9
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.