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

21009
Patents

131.09464 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.10192 129.5
[M+Na]+ 154.08386 135.0
[M-H]- 130.08736 128.5
[M+NH4]+ 149.12846 150.4
[M+K]+ 170.05780 135.5
[M+H-H2O]+ 114.09190 124.9
[M+HCOO]- 176.09284 150.5
[M+CH3COO]- 190.10849 175.0
[M+Na-2H]- 152.06931 132.3
[M]+ 131.09409 128.2
[M]- 131.09519 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