CID 5369325

Fema no. 4564

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CCOC(=O)/C=C/SC

InChI

InChI=1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3/b5-4+

InChIKey

DNNJFSSUXIAKAI-SNAWJCMRSA-N

Compound name

ethyl (E)-3-methylsulfanylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 32
Patents: 146.04015 Da
Monoisotopic Mass: 1.2
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]+	147.047426	129.3
[M+Na]+	169.029368	137.0
[M-H]-	145.032874	130.0
[M+NH4]+	164.073973	151.4
[M+K]+	185.003308	135.9
[M+H-H2O]+	129.037410	124.6
[M+HCOO]-	191.038351	147.5
[M+CH3COO]-	205.054001	172.7
[M+Na-2H]-	167.014816	131.7
[M]+	146.03960142	133.4
[M]-	146.04069858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe