CID 4346788

64261-01-4

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CCOC(=O)C1=CC=C(C=C1)NCC2=CC=C(C=C2)O

InChI

InChI=1S/C16H17NO3/c1-2-20-16(19)13-5-7-14(8-6-13)17-11-12-3-9-15(18)10-4-12/h3-10,17-18H,2,11H2,1H3

InChIKey

YRUZEIOMROQARL-UHFFFAOYSA-N

Compound name

ethyl 4-[(4-hydroxyphenyl)methylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 271.12085 Da
Monoisotopic Mass: 3.9
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]+	272.128126	162.0
[M+Na]+	294.110068	168.2
[M-H]-	270.113574	167.4
[M+NH4]+	289.154673	177.2
[M+K]+	310.084008	164.6
[M+H-H2O]+	254.118110	154.2
[M+HCOO]-	316.119051	185.1
[M+CH3COO]-	330.134701	198.3
[M+Na-2H]-	292.095516	166.3
[M]+	271.12030142	162.9
[M]-	271.12139858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe