CID 100393

N-methyl-l-asparagine

Structural Information

Molecular Formula

C₅H₁₀N₂O₃

SMILES

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

InChI

InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1

InChIKey

CFRMVEKWKKDNAH-VKHMYHEASA-N

Compound name

(2S)-2-amino-4-(methylamino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 321
Patents: 146.06914 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]+	147.07642	130.8
[M+Na]+	169.05836	136.8
[M+NH4]+	164.10296	136.1
[M+K]+	185.03230	135.2
[M-H]-	145.06186	128.4
[M+Na-2H]-	167.04381	131.6
[M]+	146.06859	130.2
[M]-	146.06969	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe