CID 25315

Tofenacin

Structural Information

Molecular Formula

C₁₇H₂₁NO

SMILES

CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC

InChI

InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3

InChIKey

PNYKGCPSFKLFKA-UHFFFAOYSA-N

Compound name

N-methyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 6
References: 3419
Patents: 255.16231 Da
Monoisotopic Mass: 3.3
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]+	256.169586	161.1
[M+Na]+	278.151528	166.2
[M-H]-	254.155034	167.2
[M+NH4]+	273.196133	177.5
[M+K]+	294.125468	162.5
[M+H-H2O]+	238.159570	153.0
[M+HCOO]-	300.160511	184.7
[M+CH3COO]-	314.176161	199.9
[M+Na-2H]-	276.136976	166.0
[M]+	255.16176142	161.7
[M]-	255.16285858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe