CID 246210

Methyl 2-(4-chlorophenylthio)acetate

Structural Information

Molecular Formula
C9H9ClO2S
SMILES
COC(=O)CSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H9ClO2S/c1-12-9(11)6-13-8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKey
LBSLGCXURMKUAO-UHFFFAOYSA-N
Compound name
methyl 2-(4-chlorophenyl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

216.00117 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00845 141.0
[M+Na]+ 238.99039 150.1
[M-H]- 214.99389 145.2
[M+NH4]+ 234.03499 161.3
[M+K]+ 254.96433 146.3
[M+H-H2O]+ 198.99843 136.4
[M+HCOO]- 260.99937 155.4
[M+CH3COO]- 275.01502 183.4
[M+Na-2H]- 236.97584 143.7
[M]+ 216.00062 146.8
[M]- 216.00172 146.8
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