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

193
Patents

124.01135 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.018626 120.3
[M+Na]+ 147.000568 129.0
[M-H]- 123.004074 121.1
[M+NH4]+ 142.045173 144.2
[M+K]+ 162.974508 126.5
[M+H-H2O]+ 107.008610 117.1
[M+HCOO]- 169.009551 134.6
[M+CH3COO]- 183.025201 169.3
[M+Na-2H]- 144.986016 124.3
[M]+ 124.01080142 124.4
[M]- 124.01189858 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