CID 2758911

Ethyl 4-thiomethylbenzoylformate

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

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

InChI

InChI=1S/C11H12O3S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3

InChIKey

AAVSFTKDXIEMEI-UHFFFAOYSA-N

Compound name

ethyl 2-(4-methylsulfanylphenyl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 224.05072 Da
Monoisotopic Mass: 2.5
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]+	225.057996	147.5
[M+Na]+	247.039938	154.9
[M-H]-	223.043444	151.3
[M+NH4]+	242.084543	166.2
[M+K]+	263.013878	152.8
[M+H-H2O]+	207.047980	141.4
[M+HCOO]-	269.048921	165.1
[M+CH3COO]-	283.064571	187.6
[M+Na-2H]-	245.025386	148.5
[M]+	224.05017142	152.3
[M]-	224.05126858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe