CID 134856

N-methyldehydroalanine

Structural Information

Molecular Formula

SMILES

CNC(=C)C(=O)O

InChI

InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)

InChIKey

FLEYLGCAQDCGHN-UHFFFAOYSA-N

Compound name

2-(methylamino)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 250
Patents: 101.047676 Da
Monoisotopic Mass: 0.6
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]+	102.054952	118.4
[M+Na]+	124.036894	125.3
[M-H]-	100.040400	117.7
[M+NH4]+	119.081499	140.4
[M+K]+	140.010834	125.2
[M+H-H2O]+	84.044936	114.1
[M+HCOO]-	146.045877	141.2
[M+CH3COO]-	160.061527	167.0
[M+Na-2H]-	122.022342	123.6
[M]+	101.04712742	116.3
[M]-	101.04822458	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe