CID 162273

Carbonochloridothioic acid, s-(phenylmethyl) ester

Structural Information

Molecular Formula
C8H7ClOS
SMILES
C1=CC=C(C=C1)CSC(=O)Cl
InChI
InChI=1S/C8H7ClOS/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
LWUBFVLHBIOKSA-UHFFFAOYSA-N
Compound name
S-benzyl chloromethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

185.99062 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.99790 133.8
[M+Na]+ 208.97984 142.6
[M-H]- 184.98334 137.9
[M+NH4]+ 204.02444 155.1
[M+K]+ 224.95378 138.6
[M+H-H2O]+ 168.98788 129.4
[M+HCOO]- 230.98882 148.3
[M+CH3COO]- 245.00447 177.4
[M+Na-2H]- 206.96529 137.6
[M]+ 185.99007 137.5
[M]- 185.99117 137.5
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