CID 12690295

13012-59-4

Structural Information

Molecular Formula
C4H9ClS
SMILES
CSCCCCl
InChI
InChI=1S/C4H9ClS/c1-6-4-2-3-5/h2-4H2,1H3
InChIKey
RAVGOEYQXCTKGT-UHFFFAOYSA-N
Compound name
1-chloro-3-methylsulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

207
Patents

124.01135 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.01863 120.3
[M+Na]+ 147.00057 129.0
[M-H]- 123.00407 121.1
[M+NH4]+ 142.04517 144.2
[M+K]+ 162.97451 126.5
[M+H-H2O]+ 107.00861 117.1
[M+HCOO]- 169.00955 134.6
[M+CH3COO]- 183.02520 169.3
[M+Na-2H]- 144.98602 124.3
[M]+ 124.01080 124.4
[M]- 124.01190 124.4
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