CID 321746

(4-chlorophenylthio)acetone

Structural Information

Molecular Formula
C9H9ClOS
SMILES
CC(=O)CSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKey
VIUDWXCHYJJHLD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

200.00627 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01355 139.8
[M+Na]+ 222.99549 153.5
[M+NH4]+ 218.04009 149.6
[M+K]+ 238.96943 144.0
[M-H]- 198.99899 142.5
[M+Na-2H]- 220.98094 146.6
[M]+ 200.00572 143.4
[M]- 200.00682 143.4
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

patents stripe