CID 269606

3-chloropropyl phenyl sulfide

Structural Information

Molecular Formula
C9H11ClS
SMILES
C1=CC=C(C=C1)SCCCCl
InChI
InChI=1S/C9H11ClS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
SBRLITLVSMPPFI-UHFFFAOYSA-N
Compound name
3-chloropropylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

186.027 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03428 135.3
[M+Na]+ 209.01622 143.7
[M-H]- 185.01972 139.0
[M+NH4]+ 204.06082 156.7
[M+K]+ 224.99016 139.1
[M+H-H2O]+ 169.02426 130.7
[M+HCOO]- 231.02520 150.0
[M+CH3COO]- 245.04085 179.3
[M+Na-2H]- 207.00167 139.7
[M]+ 186.02645 139.2
[M]- 186.02755 139.2
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

patents stripe