CID 64684

Methionine methyl ester

Structural Information

Molecular Formula
C6H13NO2S
SMILES
COC(=O)[C@H](CCSC)N
InChI
InChI=1S/C6H13NO2S/c1-9-6(8)5(7)3-4-10-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1
InChIKey
UIHPNZDZCOEZEN-YFKPBYRVSA-N
Compound name
methyl (2S)-2-amino-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

216
References

2583
Patents

163.0667 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07398 135.8
[M+Na]+ 186.05592 143.4
[M+NH4]+ 181.10052 143.1
[M+K]+ 202.02986 137.7
[M-H]- 162.05942 134.9
[M+Na-2H]- 184.04137 137.4
[M]+ 163.06615 136.7
[M]- 163.06725 136.7
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