CID 121863

83418-59-1

Structural Information

Molecular Formula

C₁₆H₂₁NO₅

SMILES

CC1=CC=C(C=C1)N(CC(COC(=O)C(=C)C)O)CC(=O)O

InChI

InChI=1S/C16H21NO5/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20)

InChIKey

WAEYWEAANZCBNC-UHFFFAOYSA-N

Compound name

2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 25
References: 44
Patents: 307.14197 Da
Monoisotopic Mass: 2.2
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]+	308.149246	172.0
[M+Na]+	330.131188	175.3
[M-H]-	306.134694	173.5
[M+NH4]+	325.175793	185.2
[M+K]+	346.105128	174.6
[M+H-H2O]+	290.139230	164.9
[M+HCOO]-	352.140171	190.4
[M+CH3COO]-	366.155821	207.6
[M+Na-2H]-	328.116636	169.7
[M]+	307.14142142	174.1
[M]-	307.14251858	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe