CID 10512649

Ethyl [4-(methylthio)phenyl]acetate

Structural Information

Molecular Formula
C11H14O2S
SMILES
CCOC(=O)CC1=CC=C(C=C1)SC
InChI
InChI=1S/C11H14O2S/c1-3-13-11(12)8-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
ZLQPAONBGBXGFN-UHFFFAOYSA-N
Compound name
ethyl 2-(4-methylsulfanylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

210.07146 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.0
[M+Na]+ 233.06068 152.6
[M-H]- 209.06418 148.9
[M+NH4]+ 228.10528 164.6
[M+K]+ 249.03462 150.1
[M+H-H2O]+ 193.06872 139.0
[M+HCOO]- 255.06966 163.3
[M+CH3COO]- 269.08531 185.6
[M+Na-2H]- 231.04613 147.0
[M]+ 210.07091 149.7
[M]- 210.07201 149.7
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