CID 210883

Butyl beta-chlorophenethyl sulfide

Structural Information

Molecular Formula
C12H17ClS
SMILES
CCCCSCC(C1=CC=CC=C1)Cl
InChI
InChI=1S/C12H17ClS/c1-2-3-9-14-10-12(13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKey
HQSLLSAIKQYICT-UHFFFAOYSA-N
Compound name
(2-butylsulfanyl-1-chloroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.07394 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08122 150.5
[M+Na]+ 251.06316 163.7
[M+NH4]+ 246.10776 160.7
[M+K]+ 267.03710 152.9
[M-H]- 227.06666 153.9
[M+Na-2H]- 249.04861 157.3
[M]+ 228.07339 154.2
[M]- 228.07449 154.2
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

No patent data available for this compound.