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

41
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.