CID 15145874

2-chloro-1-(methylsulfanyl)ethan-1-one

Structural Information

Molecular Formula
C3H5ClOS
SMILES
CSC(=O)CCl
InChI
InChI=1S/C3H5ClOS/c1-6-3(5)2-4/h2H2,1H3
InChIKey
QASUKTWOCVXMIO-UHFFFAOYSA-N
Compound name
S-methyl 2-chloroethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

123.97496 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.982236 118.3
[M+Na]+ 146.964178 127.5
[M-H]- 122.967684 119.5
[M+NH4]+ 142.008783 142.1
[M+K]+ 162.938118 125.4
[M+H-H2O]+ 106.972220 115.4
[M+HCOO]- 168.973161 132.5
[M+CH3COO]- 182.988811 167.3
[M+Na-2H]- 144.949626 121.8
[M]+ 123.97441142 122.1
[M]- 123.97550858 122.1
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