CID 6950584

L-valine benzyl ester

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)N

InChI

InChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m0/s1

InChIKey

YIRBOOICRQFSOK-NSHDSACASA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1490
Patents: 207.12593 Da
Monoisotopic Mass: 2.1
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]+	208.13321	148.4
[M+Na]+	230.11515	158.2
[M+NH4]+	225.15975	155.6
[M+K]+	246.08909	153.4
[M-H]-	206.11865	149.8
[M+Na-2H]-	228.10060	153.4
[M]+	207.12538	149.9
[M]-	207.12648	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe