CID 2734829

145736-65-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

COC1=C(C=C(C=C1)CC(=S)N)OC

InChI

InChI=1S/C10H13NO2S/c1-12-8-4-3-7(6-10(11)14)5-9(8)13-2/h3-5H,6H2,1-2H3,(H2,11,14)

InChIKey

NUJVMJMQHGZBDK-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.0667 Da
Monoisotopic Mass: 0.9
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]+	212.07398	144.6
[M+Na]+	234.05592	152.4
[M-H]-	210.05942	148.1
[M+NH4]+	229.10052	163.6
[M+K]+	250.02986	149.6
[M+H-H2O]+	194.06396	138.4
[M+HCOO]-	256.06490	163.3
[M+CH3COO]-	270.08055	188.6
[M+Na-2H]-	232.04137	145.8
[M]+	211.06615	147.5
[M]-	211.06725	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe