CID 3020476

85169-05-7

Structural Information

Molecular Formula

C₁₂H₁₆O₂S

SMILES

CCOC(=O)CCSC1=CC=C(C=C1)C

InChI

InChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3

InChIKey

JHQSBVMORQJICP-UHFFFAOYSA-N

Compound name

ethyl 3-(4-methylphenyl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 224.0871 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.094376	149.5
[M+Na]+	247.076318	156.7
[M-H]-	223.079824	153.2
[M+NH4]+	242.120923	168.6
[M+K]+	263.050258	154.0
[M+H-H2O]+	207.084360	143.3
[M+HCOO]-	269.085301	167.5
[M+CH3COO]-	283.100951	188.6
[M+Na-2H]-	245.061766	151.0
[M]+	224.08655142	154.6
[M]-	224.08764858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe