CID 81623

Chloromethyl phenyl sulphide

Structural Information

Molecular Formula

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

1
Annotation Hits: 0
References: 594
Patents: 157.9957 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	159.00298	126.2
[M+Na]+	180.98492	135.5
[M-H]-	156.98842	130.3
[M+NH4]+	176.02952	148.7
[M+K]+	196.95886	131.4
[M+H-H2O]+	140.99296	122.0
[M+HCOO]-	202.99390	141.6
[M+CH3COO]-	217.00955	173.3
[M+Na-2H]-	178.97037	131.6
[M]+	157.99515	129.4
[M]-	157.99625	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe