CID 247129

(phenylthio)propanone

Structural Information

Molecular Formula
C9H10OS
SMILES
CC(=O)CSC1=CC=CC=C1
InChI
InChI=1S/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
XREBEJBUPRGGTB-UHFFFAOYSA-N
Compound name
1-phenylsulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

300
Patents

166.04524 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 132.8
[M+Na]+ 189.03446 140.5
[M-H]- 165.03796 136.7
[M+NH4]+ 184.07906 153.9
[M+K]+ 205.00840 138.0
[M+H-H2O]+ 149.04250 127.2
[M+HCOO]- 211.04344 151.5
[M+CH3COO]- 225.05909 177.2
[M+Na-2H]- 187.01991 136.5
[M]+ 166.04469 135.0
[M]- 166.04579 135.0
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