CID 4163696

170804-78-1

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

C1COC(CN1CC2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C13H17NO3/c15-13(16)8-12-10-14(6-7-17-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)

InChIKey

ZYXIOXNUKBMPQJ-UHFFFAOYSA-N

Compound name

2-(4-benzylmorpholin-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 235.12085 Da
Monoisotopic Mass: -1.3
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]+	236.128126	153.5
[M+Na]+	258.110068	157.9
[M-H]-	234.113574	157.1
[M+NH4]+	253.154673	167.2
[M+K]+	274.084008	156.3
[M+H-H2O]+	218.118110	145.4
[M+HCOO]-	280.119051	170.0
[M+CH3COO]-	294.134701	187.5
[M+Na-2H]-	256.095516	157.5
[M]+	235.12030142	150.5
[M]-	235.12139858	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe