CID 13893975

N-acetyl-s-methyl-l-cysteine

Structural Information

Molecular Formula
C6H11NO3S
SMILES
CC(=O)N[C@@H](CSC)C(=O)O
InChI
InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey
RYGLCORNOFFGTB-YFKPBYRVSA-N
Compound name
(2R)-2-acetamido-3-methylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

101
Patents

177.04596 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.053236 137.8
[M+Na]+ 200.035178 143.2
[M-H]- 176.038684 136.7
[M+NH4]+ 195.079783 157.0
[M+K]+ 216.009118 142.3
[M+H-H2O]+ 160.043220 132.5
[M+HCOO]- 222.044161 153.4
[M+CH3COO]- 236.059811 179.3
[M+Na-2H]- 198.020626 137.7
[M]+ 177.04541142 139.2
[M]- 177.04650858 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe