CID 137935695

1-(butylsulfanyl)-3-(chloromethyl)benzene

Structural Information

Molecular Formula
C11H15ClS
SMILES
CCCCSC1=CC=CC(=C1)CCl
InChI
InChI=1S/C11H15ClS/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8H,2-3,7,9H2,1H3
InChIKey
LJHJVOMOABOIET-UHFFFAOYSA-N
Compound name
1-butylsulfanyl-3-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.0583 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.06558 143.8
[M+Na]+ 237.04752 152.3
[M-H]- 213.05102 147.5
[M+NH4]+ 232.09212 164.4
[M+K]+ 253.02146 147.1
[M+H-H2O]+ 197.05556 139.0
[M+HCOO]- 259.05650 157.9
[M+CH3COO]- 273.07215 186.3
[M+Na-2H]- 235.03297 146.5
[M]+ 214.05775 148.8
[M]- 214.05885 148.8
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.