CID 6542158

7652-46-2

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

CC(=O)N[C@@H](CS)C(=O)OC

InChI

InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m0/s1

InChIKey

QTKAQJWFVXPIFV-YFKPBYRVSA-N

Compound name

methyl (2R)-2-acetamido-3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 829
Patents: 177.04596 Da
Monoisotopic Mass: 0.7
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]+	178.053236	137.5
[M+Na]+	200.035178	143.5
[M-H]-	176.038684	138.0
[M+NH4]+	195.079783	157.6
[M+K]+	216.009118	143.5
[M+H-H2O]+	160.043220	132.0
[M+HCOO]-	222.044161	154.7
[M+CH3COO]-	236.059811	181.2
[M+Na-2H]-	198.020626	137.9
[M]+	177.04541142	140.8
[M]-	177.04650858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe