CID 19815003

144761-91-1

Structural Information

Molecular Formula

C₁₈H₂₁NO₃

SMILES

CC(CC(NC1=CC=CC=C1C(=O)OC)O)C2=CC=CC=C2

InChI

InChI=1S/C18H21NO3/c1-13(14-8-4-3-5-9-14)12-17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-11,13,17,19-20H,12H2,1-2H3

InChIKey

AEARHBYNCLPVFQ-UHFFFAOYSA-N

Compound name

methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 112
Patents: 299.15213 Da
Monoisotopic Mass: 4.4
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]+	300.159406	171.8
[M+Na]+	322.141348	175.5
[M-H]-	298.144854	176.5
[M+NH4]+	317.185953	185.3
[M+K]+	338.115288	172.5
[M+H-H2O]+	282.149390	163.6
[M+HCOO]-	344.150331	192.1
[M+CH3COO]-	358.165981	204.9
[M+Na-2H]-	320.126796	173.2
[M]+	299.15158142	171.7
[M]-	299.15267858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe