CID 61794434

1-[2-chloro-4-(methylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C9H9ClOS
SMILES
CC(=O)C1=C(C=C(C=C1)SC)Cl
InChI
InChI=1S/C9H9ClOS/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3
InChIKey
YZLNUKOPZVCGKW-UHFFFAOYSA-N
Compound name
1-(2-chloro-4-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

200.00627 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01355 136.5
[M+Na]+ 222.99549 146.5
[M-H]- 198.99899 141.1
[M+NH4]+ 218.04009 157.7
[M+K]+ 238.96943 142.3
[M+H-H2O]+ 183.00353 132.4
[M+HCOO]- 245.00447 150.6
[M+CH3COO]- 259.02012 183.3
[M+Na-2H]- 220.98094 138.6
[M]+ 200.00572 141.4
[M]- 200.00682 141.4
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