CID 9900072

201611-84-9

Structural Information

Molecular Formula

C₁₃H₁₆O₂S₂

SMILES

CCOC(=O)C(C)(C)SC(=S)C1=CC=CC=C1

InChI

InChI=1S/C13H16O2S2/c1-4-15-12(14)13(2,3)17-11(16)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

InChIKey

MDFLMFRGXQRZII-UHFFFAOYSA-N

Compound name

ethyl 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 486
Patents: 268.05917 Da
Monoisotopic Mass: 3.8
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]+	269.06645	160.2
[M+Na]+	291.04839	166.2
[M-H]-	267.05189	163.1
[M+NH4]+	286.09299	177.2
[M+K]+	307.02233	162.0
[M+H-H2O]+	251.05643	154.0
[M+HCOO]-	313.05737	169.7
[M+CH3COO]-	327.07302	194.7
[M+Na-2H]-	289.03384	159.7
[M]+	268.05862	164.0
[M]-	268.05972	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe