CID 444080

N-methyl-l-valine

Structural Information

Molecular Formula
C6H13NO2
SMILES
CC(C)[C@@H](C(=O)O)NC
InChI
InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
InChIKey
AKCRVYNORCOYQT-YFKPBYRVSA-N
Compound name
(2S)-3-methyl-2-(methylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

20727
Patents

131.09464 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.101916 129.5
[M+Na]+ 154.083858 135.0
[M-H]- 130.087364 128.5
[M+NH4]+ 149.128463 150.4
[M+K]+ 170.057798 135.5
[M+H-H2O]+ 114.091900 124.9
[M+HCOO]- 176.092841 150.5
[M+CH3COO]- 190.108491 175.0
[M+Na-2H]- 152.069306 132.3
[M]+ 131.09409142 128.2
[M]- 131.09518858 128.2
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