CID 21201338

Schembl4668974

Structural Information

Molecular Formula

C₈H₁₃NO₃S

SMILES

CC(=O)NC(CSCC=C)C(=O)O

InChI

InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)

InChIKey

LKRAEHUDIUJBSF-UHFFFAOYSA-N

Compound name

2-acetamido-3-prop-2-enylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 203.06161 Da
Monoisotopic Mass: 0.5
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]+	204.068886	145.6
[M+Na]+	226.050828	150.4
[M-H]-	202.054334	144.1
[M+NH4]+	221.095433	163.7
[M+K]+	242.024768	148.4
[M+H-H2O]+	186.058870	139.9
[M+HCOO]-	248.059811	160.7
[M+CH3COO]-	262.075461	184.4
[M+Na-2H]-	224.036276	144.5
[M]+	203.06106142	147.0
[M]-	203.06215858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe