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 149.1
[M+Na]+ 251.06316 155.9
[M-H]- 227.06666 152.3
[M+NH4]+ 246.10776 168.7
[M+K]+ 267.03710 150.9
[M+H-H2O]+ 211.07120 143.9
[M+HCOO]- 273.07214 161.8
[M+CH3COO]- 287.08779 189.0
[M+Na-2H]- 249.04861 150.8
[M]+ 228.07339 153.5
[M]- 228.07449 153.5
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.