CID 81623

Chloromethyl phenyl sulphide

Structural Information

Molecular Formula
C7H7ClS
SMILES
C1=CC=C(C=C1)SCCl
InChI
InChI=1S/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
LLSMWLJPWFSMCP-UHFFFAOYSA-N
Compound name
chloromethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

624
Patents

157.9957 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.002976 126.2
[M+Na]+ 180.984918 135.5
[M-H]- 156.988424 130.3
[M+NH4]+ 176.029523 148.7
[M+K]+ 196.958858 131.4
[M+H-H2O]+ 140.992960 122.0
[M+HCOO]- 202.993901 141.6
[M+CH3COO]- 217.009551 173.3
[M+Na-2H]- 178.970366 131.6
[M]+ 157.99515142 129.4
[M]- 157.99624858 129.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe