CID 75355833

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

Structural Information

Molecular Formula
C10H11ClOS
SMILES
CCSC1=C(C=C(C=C1)Cl)C(=O)C
InChI
InChI=1S/C10H11ClOS/c1-3-13-10-5-4-8(11)6-9(10)7(2)12/h4-6H,3H2,1-2H3
InChIKey
MKJNAFQHOSAGND-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-ethylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.02191 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.029186 141.1
[M+Na]+ 237.011128 150.7
[M-H]- 213.014634 145.5
[M+NH4]+ 232.055733 161.7
[M+K]+ 252.985068 146.2
[M+H-H2O]+ 197.019170 136.7
[M+HCOO]- 259.020111 154.9
[M+CH3COO]- 273.035761 186.2
[M+Na-2H]- 234.996576 142.6
[M]+ 214.02136142 146.3
[M]- 214.02245858 146.3
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.