CID 94285

Methyl valinate hydrochloride

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

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

InChI

InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1

InChIKey

CEMZBWPSKYISTN-YFKPBYRVSA-N

Compound name

methyl (2S)-2-amino-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 31
References: 6517
Patents: 131.09464 Da
Monoisotopic Mass: 0.6
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]+	132.101916	129.4
[M+Na]+	154.083858	135.5
[M-H]-	130.087364	129.4
[M+NH4]+	149.128463	150.9
[M+K]+	170.057798	136.6
[M+H-H2O]+	114.091900	124.6
[M+HCOO]-	176.092841	151.3
[M+CH3COO]-	190.108491	176.3
[M+Na-2H]-	152.069306	131.8
[M]+	131.09409142	129.0
[M]-	131.09518858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe