CID 20314497

5906-93-4

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CC(=C)C(=O)OCC(CN)O

InChI

InChI=1S/C7H13NO3/c1-5(2)7(10)11-4-6(9)3-8/h6,9H,1,3-4,8H2,2H3

InChIKey

WQUVYJNPMXPWQT-UHFFFAOYSA-N

Compound name

(3-amino-2-hydroxypropyl) 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 104
Patents: 159.08954 Da
Monoisotopic Mass: -0.3
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]+	160.09682	136.1
[M+Na]+	182.07876	141.5
[M-H]-	158.08226	134.4
[M+NH4]+	177.12336	155.4
[M+K]+	198.05270	141.3
[M+H-H2O]+	142.08680	131.1
[M+HCOO]-	204.08774	156.5
[M+CH3COO]-	218.10339	177.9
[M+Na-2H]-	180.06421	137.3
[M]+	159.08899	134.8
[M]-	159.09009	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe