CID 12260279

2-chloroethyl hexyl sulfide

Structural Information

Molecular Formula
C8H17ClS
SMILES
CCCCCCSCCCl
InChI
InChI=1S/C8H17ClS/c1-2-3-4-5-7-10-8-6-9/h2-8H2,1H3
InChIKey
PLRWRRRBQRCLAB-UHFFFAOYSA-N
Compound name
1-(2-chloroethylsulfanyl)hexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

180.07394 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08122 138.3
[M+Na]+ 203.06316 145.4
[M-H]- 179.06666 138.4
[M+NH4]+ 198.10776 160.0
[M+K]+ 219.03710 141.7
[M+H-H2O]+ 163.07120 134.3
[M+HCOO]- 225.07214 151.4
[M+CH3COO]- 239.08779 181.3
[M+Na-2H]- 201.04861 140.3
[M]+ 180.07339 143.9
[M]- 180.07449 143.9
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