CID 480029

Ethyl thioanisate

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

CCSC(=O)C1=CC=C(C=C1)OC

InChI

InChI=1S/C10H12O2S/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3

InChIKey

SXWYEKVBZGARII-UHFFFAOYSA-N

Compound name

S-ethyl 4-methoxybenzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 196.0558 Da
Monoisotopic Mass: 3.2
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]+	197.06308	140.4
[M+Na]+	219.04502	148.5
[M-H]-	195.04852	144.5
[M+NH4]+	214.08962	160.6
[M+K]+	235.01896	146.3
[M+H-H2O]+	179.05306	134.7
[M+HCOO]-	241.05400	159.0
[M+CH3COO]-	255.06965	182.6
[M+Na-2H]-	217.03047	143.0
[M]+	196.05525	144.7
[M]-	196.05635	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe