CID 45119095

953045-49-3

Structural Information

Molecular Formula
C5H9ClOS
SMILES
CSCCC(=O)CCl
InChI
InChI=1S/C5H9ClOS/c1-8-3-2-5(7)4-6/h2-4H2,1H3
InChIKey
UQEKEGUCKSIGDU-UHFFFAOYSA-N
Compound name
1-chloro-4-methylsulfanylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

152.00627 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.01355 127.2
[M+Na]+ 174.99549 135.5
[M-H]- 150.99899 128.0
[M+NH4]+ 170.04009 149.9
[M+K]+ 190.96943 132.9
[M+H-H2O]+ 135.00353 123.9
[M+HCOO]- 197.00447 140.8
[M+CH3COO]- 211.02012 173.9
[M+Na-2H]- 172.98094 129.7
[M]+ 152.00572 131.9
[M]- 152.00682 131.9
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