CID 315912

1-phenylphenacyl sulfide

Structural Information

Molecular Formula
C28H22O2S
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)SC(C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H22O2S/c29-25(21-13-5-1-6-14-21)27(23-17-9-3-10-18-23)31-28(24-19-11-4-12-20-24)26(30)22-15-7-2-8-16-22/h1-20,27-28H
InChIKey
RJCISMJZIFOITC-UHFFFAOYSA-N
Compound name
2-(2-oxo-1,2-diphenylethyl)sulfanyl-1,2-diphenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

422.13406 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14134 203.3
[M+Na]+ 445.12328 205.6
[M-H]- 421.12678 214.0
[M+NH4]+ 440.16788 211.4
[M+K]+ 461.09722 199.0
[M+H-H2O]+ 405.13132 192.5
[M+HCOO]- 467.13226 217.0
[M+CH3COO]- 481.14791 210.6
[M+Na-2H]- 443.10873 202.1
[M]+ 422.13351 202.6
[M]- 422.13461 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe