CID 3016234

1-(4-chlorobenzylthio)acetone

Structural Information

Molecular Formula
C10H11ClOS
SMILES
CC(=O)CSCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H11ClOS/c1-8(12)6-13-7-9-2-4-10(11)5-3-9/h2-5H,6-7H2,1H3
InChIKey
JNFWNBVDFWSOQJ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methylsulfanyl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.02191 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.029186 142.0
[M+Na]+ 237.011128 150.7
[M-H]- 213.014634 146.0
[M+NH4]+ 232.055733 162.3
[M+K]+ 252.985068 146.2
[M+H-H2O]+ 197.019170 137.4
[M+HCOO]- 259.020111 155.8
[M+CH3COO]- 273.035761 185.1
[M+Na-2H]- 234.996576 144.1
[M]+ 214.02136142 146.8
[M]- 214.02245858 146.8
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.