CID 4096025

882748-45-0

Structural Information

Molecular Formula
C17H17BrO2S
SMILES
CCOC1=CC=C(C=C1)C(=O)CCSC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H17BrO2S/c1-2-20-15-7-3-13(4-8-15)17(19)11-12-21-16-9-5-14(18)6-10-16/h3-10H,2,11-12H2,1H3
InChIKey
WBUPGSAIDLZGBZ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-1-(4-ethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.01328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.02056 168.6
[M+Na]+ 387.00250 178.9
[M-H]- 363.00600 177.6
[M+NH4]+ 382.04710 185.7
[M+K]+ 402.97644 166.2
[M+H-H2O]+ 347.01054 167.5
[M+HCOO]- 409.01148 184.4
[M+CH3COO]- 423.02713 209.5
[M+Na-2H]- 384.98795 171.5
[M]+ 364.01273 191.6
[M]- 364.01383 191.6
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.