CID 82264831

1-[5-chloro-2-(propan-2-ylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C11H13ClOS
SMILES
CC(C)SC1=C(C=C(C=C1)Cl)C(=O)C
InChI
InChI=1S/C11H13ClOS/c1-7(2)14-11-5-4-9(12)6-10(11)8(3)13/h4-7H,1-3H3
InChIKey
LLFOWGBWRWFSMW-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-propan-2-ylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.03757 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04485 145.2
[M+Na]+ 251.02679 154.0
[M-H]- 227.03029 149.5
[M+NH4]+ 246.07139 165.2
[M+K]+ 267.00073 149.8
[M+H-H2O]+ 211.03483 140.8
[M+HCOO]- 273.03577 157.6
[M+CH3COO]- 287.05142 190.1
[M+Na-2H]- 249.01224 145.2
[M]+ 228.03702 150.2
[M]- 228.03812 150.2
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

No patent data available for this compound.