CID 321746

1-[(4-chlorophenyl)sulfanyl]propan-2-one

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

134
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 137.4
[M+Na]+ 222.99549 146.6
[M-H]- 198.99899 141.6
[M+NH4]+ 218.04009 158.3
[M+K]+ 238.96943 142.3
[M+H-H2O]+ 183.00353 133.0
[M+HCOO]- 245.00447 151.5
[M+CH3COO]- 259.02012 182.1
[M+Na-2H]- 220.98094 140.1
[M]+ 200.00572 141.9
[M]- 200.00682 141.9
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

patents stripe