CID 101911

53cc9pd66j

Structural Information

Molecular Formula

C₈H₁₇NO₂

SMILES

CCC(C)[C@@H](C(=O)OCC)N

InChI

InChI=1S/C8H17NO2/c1-4-6(3)7(9)8(10)11-5-2/h6-7H,4-5,9H2,1-3H3/t6?,7-/m0/s1

InChIKey

ICPWNTVICOHCML-MLWJPKLSSA-N

Compound name

ethyl (2S)-2-amino-3-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 342
Patents: 159.12593 Da
Monoisotopic Mass: 1.3
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]+	160.133206	138.8
[M+Na]+	182.115148	144.1
[M-H]-	158.118654	138.5
[M+NH4]+	177.159753	159.2
[M+K]+	198.089088	144.6
[M+H-H2O]+	142.123190	133.7
[M+HCOO]-	204.124131	160.1
[M+CH3COO]-	218.139781	182.3
[M+Na-2H]-	180.100596	140.1
[M]+	159.12538142	139.2
[M]-	159.12647858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe