CID 107912

2-hydroxyethylvaline

Structural Information

Molecular Formula

C₇H₁₅NO₃

SMILES

CC(C)C(C(=O)O)NCCO

InChI

InChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)

InChIKey

AJNYQRXDVGKEIT-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethylamino)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 40
References: 7
Patents: 161.1052 Da
Monoisotopic Mass: -2.2
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]+	162.112476	137.6
[M+Na]+	184.094418	142.2
[M-H]-	160.097924	134.9
[M+NH4]+	179.139023	156.4
[M+K]+	200.068358	142.0
[M+H-H2O]+	144.102460	132.6
[M+HCOO]-	206.103401	156.9
[M+CH3COO]-	220.119051	177.6
[M+Na-2H]-	182.079866	139.3
[M]+	161.10465142	136.2
[M]-	161.10574858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe