CID 5950

L-alanine

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

InChIKey

QNAYBMKLOCPYGJ-REOHCLBHSA-N

Compound name

(2S)-2-aminopropanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 57736
References: 210747
Patents: 89.047676 Da
Monoisotopic Mass: -3.0
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]+	90.054952	115.8
[M+Na]+	112.03689	122.8
[M-H]-	88.040400	114.7
[M+NH4]+	107.08150	138.1
[M+K]+	128.01083	123.2
[M+H-H2O]+	72.044936	111.6
[M+HCOO]-	134.04588	138.1
[M+CH3COO]-	148.06153	164.3
[M+Na-2H]-	110.02234	120.4
[M]+	89.047127	113.0
[M]-	89.048225	113.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.