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
3
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]+ 186.997896 133.8
[M+Na]+ 208.979838 142.6
[M-H]- 184.983344 137.9
[M+NH4]+ 204.024443 155.1
[M+K]+ 224.953778 138.6
[M+H-H2O]+ 168.987880 129.4
[M+HCOO]- 230.988821 148.3
[M+CH3COO]- 245.004471 177.4
[M+Na-2H]- 206.965286 137.6
[M]+ 185.99007142 137.5
[M]- 185.99116858 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