CID 6450710

Cinnamic acid, 4-chlorothio-, o-ethyl ester

Structural Information

Molecular Formula

C₁₁H₁₁ClOS

SMILES

CCOC(=S)/C=C/C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H11ClOS/c1-2-13-11(14)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+

InChIKey

IYTWIYGKVNBNOP-VMPITWQZSA-N

Compound name

O-ethyl (E)-3-(4-chlorophenyl)prop-2-enethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.02191 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]+	227.02919	146.0
[M+Na]+	249.01113	154.8
[M-H]-	225.01463	150.0
[M+NH4]+	244.05573	166.0
[M+K]+	264.98507	149.4
[M+H-H2O]+	209.01917	141.3
[M+HCOO]-	271.02011	159.7
[M+CH3COO]-	285.03576	185.9
[M+Na-2H]-	246.99658	147.6
[M]+	226.02136	150.4
[M]-	226.02246	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.