CID 29526

19262-64-7

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

CN(CCC(=O)C1=CC=C(C=C1)OC)CC(=O)O

InChI

InChI=1S/C13H17NO4/c1-14(9-13(16)17)8-7-12(15)10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,16,17)

InChIKey

JVVOTBWQGYWMOM-UHFFFAOYSA-N

Compound name

2-[[3-(4-methoxyphenyl)-3-oxopropyl]-methylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 251.11575 Da
Monoisotopic Mass: -1.1
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]+	252.123026	156.5
[M+Na]+	274.104968	161.8
[M-H]-	250.108474	159.8
[M+NH4]+	269.149573	173.0
[M+K]+	290.078908	161.4
[M+H-H2O]+	234.113010	149.5
[M+HCOO]-	296.113951	179.1
[M+CH3COO]-	310.129601	198.5
[M+Na-2H]-	272.090416	158.5
[M]+	251.11520142	160.0
[M]-	251.11629858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe